Target_id,Inhibitor_id,Warhead,Reaction_Mechanism,Site,Activity_type,Relation,Value,Unit,Method,Assay,Reference,Target_Name,Gene,Taxonomy,Inhibitor_Name,Formula,Weight,IUPAC_name,InChI,InChI_Key,SMILES
A0A024B7W1,CI001949,Boronic Acid,Boronic Acid Addition,NT,IC50,=,1900,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-2-Benzamido-3-[3-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(3-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-11-5-10-18(23(34)35)31-20(33)17(30-19(32)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)29-22(26)27/h1-4,6-9,12,17-18,34-35H,5,10-11,13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",VLECOMOGMDEYOM-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccc(N=C(N)N)c1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001949,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,310,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-3-[3-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(3-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-11-5-10-18(23(34)35)31-20(33)17(30-19(32)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)29-22(26)27/h1-4,6-9,12,17-18,34-35H,5,10-11,13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",VLECOMOGMDEYOM-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccc(N=C(N)N)c1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001949,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,300,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-3-[3-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(3-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-11-5-10-18(23(34)35)31-20(33)17(30-19(32)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)29-22(26)27/h1-4,6-9,12,17-18,34-35H,5,10-11,13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",VLECOMOGMDEYOM-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccc(N=C(N)N)c1)NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001963,Boronic Acid,Boronic Acid Addition,NT,IC50,=,830,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-2-Benzamido-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-12-4-7-18(23(34)35)31-20(33)17(30-19(32)15-5-2-1-3-6-15)13-14-8-10-16(11-9-14)29-22(26)27/h1-3,5-6,8-11,17-18,34-35H,4,7,12-13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",OHTGJUZJGBCIKI-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001963,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,71,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-12-4-7-18(23(34)35)31-20(33)17(30-19(32)15-5-2-1-3-6-15)13-14-8-10-16(11-9-14)29-22(26)27/h1-3,5-6,8-11,17-18,34-35H,4,7,12-13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",OHTGJUZJGBCIKI-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001963,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,65,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN8O4,482.3,[(1R)-1-[[(2S)-2-benzamido-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN8O4/c24-21(25)28-12-4-7-18(23(34)35)31-20(33)17(30-19(32)15-5-2-1-3-6-15)13-14-8-10-16(11-9-14)29-22(26)27/h1-3,5-6,8-11,17-18,34-35H,4,7,12-13H2,(H,30,32)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1",OHTGJUZJGBCIKI-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001983,Boronic Acid,Boronic Acid Addition,NT,IC50,=,250,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-3-[4-(Aminomethyl)phenyl]-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN6O4,454.3,[(1R)-1-[[(2S)-3-[4-(aminomethyl)phenyl]-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1",FSDWYLVZNOVGAG-OALUTQOASA-N,NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
A0A024B7W1,CI001983,Boronic Acid,Boronic Acid Addition,NT,Ki,=,40,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-3-[4-(Aminomethyl)phenyl]-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN6O4,454.3,[(1R)-1-[[(2S)-3-[4-(aminomethyl)phenyl]-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1",FSDWYLVZNOVGAG-OALUTQOASA-N,NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
Q9Q6P4,CI001983,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,110,nM,Cocrystal structure,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-3-[4-(Aminomethyl)phenyl]-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN6O4,454.3,[(1R)-1-[[(2S)-3-[4-(aminomethyl)phenyl]-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1",FSDWYLVZNOVGAG-OALUTQOASA-N,NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
Q9Q6P4,CI001983,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,82,nM,Cocrystal structure,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-3-[4-(Aminomethyl)phenyl]-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C22H31BN6O4,454.3,[(1R)-1-[[(2S)-3-[4-(aminomethyl)phenyl]-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1",FSDWYLVZNOVGAG-OALUTQOASA-N,NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
A0A024B7W1,CI001990,Boronic Acid,Boronic Acid Addition,NT,IC50,>,50000,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-Benzamido-4-(diaminomethylideneamino)butyl]boronic acid,C12H19BN4O3,278.12,[(1R)-1-benzamido-4-guanidino-butyl]boronicacid,"InChI=1S/C12H19BN4O3/c14-12(15)16-8-4-7-10(13(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,19-20H,4,7-8H2,(H,17,18)(H4,14,15,16)/t10-/m0/s1",VIPWDNZGGXPWPZ-JTQLQIEISA-N,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001990,Boronic Acid,Boronic Acid Addition,NT,Inhibition,=,51.9,%,Not Available,Inhibition of Dengue virus serotype 2 His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) at 50 uM using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-Benzamido-4-(diaminomethylideneamino)butyl]boronic acid,C12H19BN4O3,278.12,[(1R)-1-benzamido-4-guanidino-butyl]boronicacid,"InChI=1S/C12H19BN4O3/c14-12(15)16-8-4-7-10(13(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,19-20H,4,7-8H2,(H,17,18)(H4,14,15,16)/t10-/m0/s1",VIPWDNZGGXPWPZ-JTQLQIEISA-N,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001993,Boronic Acid,Boronic Acid Addition,NT,IC50,>,50000,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-4-Amino-1-benzamidobutyl]boronic acid,C11H17BN2O3,236.08,[(1R)-4-amino-1-benzamido-butyl]boronicacid,"InChI=1S/C11H17BN2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10,16-17H,4,7-8,13H2,(H,14,15)/t10-/m0/s1",PEICQYQHHQCFEG-JTQLQIEISA-N,NCCC[C@H](NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001993,Boronic Acid,Boronic Acid Addition,NT,Inhibition,=,8.3,%,Not Available,Inhibition of Dengue virus serotype 2 His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) at 50 uM using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-4-Amino-1-benzamidobutyl]boronic acid,C11H17BN2O3,236.08,[(1R)-4-amino-1-benzamido-butyl]boronicacid,"InChI=1S/C11H17BN2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10,16-17H,4,7-8,13H2,(H,14,15)/t10-/m0/s1",PEICQYQHHQCFEG-JTQLQIEISA-N,NCCC[C@H](NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI001999,Boronic Acid,Boronic Acid Addition,NT,IC50,>,40000,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-3-(4-Aminophenyl)-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN6O4,440.3,[(1R)-1-[[(2S)-3-(4-aminophenyl)-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN6O4/c23-16-10-8-14(9-11-16)13-17(27-19(29)15-5-2-1-3-6-15)20(30)28-18(22(31)32)7-4-12-26-21(24)25/h1-3,5-6,8-11,17-18,31-32H,4,7,12-13,23H2,(H,27,29)(H,28,30)(H4,24,25,26)/t17-,18-/m0/s1",RQWCXKUMIJUTRU-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001999,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,7400,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-3-(4-Aminophenyl)-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN6O4,440.3,[(1R)-1-[[(2S)-3-(4-aminophenyl)-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN6O4/c23-16-10-8-14(9-11-16)13-17(27-19(29)15-5-2-1-3-6-15)20(30)28-18(22(31)32)7-4-12-26-21(24)25/h1-3,5-6,8-11,17-18,31-32H,4,7,12-13,23H2,(H,27,29)(H,28,30)(H4,24,25,26)/t17-,18-/m0/s1",RQWCXKUMIJUTRU-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccccc1)B(O)O
Q9Q6P4,CI001999,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,6000,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-3-(4-Aminophenyl)-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN6O4,440.3,[(1R)-1-[[(2S)-3-(4-aminophenyl)-2-benzamido-propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN6O4/c23-16-10-8-14(9-11-16)13-17(27-19(29)15-5-2-1-3-6-15)20(30)28-18(22(31)32)7-4-12-26-21(24)25/h1-3,5-6,8-11,17-18,31-32H,4,7,12-13,23H2,(H,27,29)(H,28,30)(H4,24,25,26)/t17-,18-/m0/s1",RQWCXKUMIJUTRU-ROUUACIJSA-N,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccccc1)B(O)O
A0A024B7W1,CI002008,Boronic Acid,Boronic Acid Addition,NT,IC50,=,1200,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-2-Benzamido-2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN8O4,468.3,[(1R)-1-[[(2S)-2-benzamido-2-(3-guanidinophenyl)acetyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN8O4/c23-20(24)27-11-5-10-16(22(33)34)29-19(32)17(30-18(31)13-6-2-1-3-7-13)14-8-4-9-15(12-14)28-21(25)26/h1-4,6-9,12,16-17,33-34H,5,10-11H2,(H,29,32)(H,30,31)(H4,23,24,27)(H4,25,26,28)/t16-,17-/m0/s1",NCPCHAFVACAUPS-IRXDYDNUSA-N,NC(N)=NCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1cccc(N=C(N)N)c1)B(O)O
Q9Q6P4,CI002008,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,140,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN8O4,468.3,[(1R)-1-[[(2S)-2-benzamido-2-(3-guanidinophenyl)acetyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN8O4/c23-20(24)27-11-5-10-16(22(33)34)29-19(32)17(30-18(31)13-6-2-1-3-7-13)14-8-4-9-15(12-14)28-21(25)26/h1-4,6-9,12,16-17,33-34H,5,10-11H2,(H,29,32)(H,30,31)(H4,23,24,27)(H4,25,26,28)/t16-,17-/m0/s1",NCPCHAFVACAUPS-IRXDYDNUSA-N,NC(N)=NCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1cccc(N=C(N)N)c1)B(O)O
Q9Q6P4,CI002008,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,120,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-Benzamido-2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C21H29BN8O4,468.3,[(1R)-1-[[(2S)-2-benzamido-2-(3-guanidinophenyl)acetyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C21H29BN8O4/c23-20(24)27-11-5-10-16(22(33)34)29-19(32)17(30-18(31)13-6-2-1-3-7-13)14-8-4-9-15(12-14)28-21(25)26/h1-4,6-9,12,16-17,33-34H,5,10-11H2,(H,29,32)(H,30,31)(H4,23,24,27)(H4,25,26,28)/t16-,17-/m0/s1",NCPCHAFVACAUPS-IRXDYDNUSA-N,NC(N)=NCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1cccc(N=C(N)N)c1)B(O)O
A0A024B7W1,CI002018,Boronic Acid,Boronic Acid Addition,NT,IC50,=,2100,nM,Not Available,Inhibition of Zika virus N-terminal His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21 GOLD(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorophotometric method,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,Zika virus ,[(1R)-1-[[(2S)-2-[(4-Tert-butylbenzoyl)amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C26H39BN8O4,538.5,[(1R)-1-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C26H39BN8O4/c1-26(2,3)18-10-8-17(9-11-18)22(36)34-20(15-16-6-12-19(13-7-16)33-25(30)31)23(37)35-21(27(38)39)5-4-14-32-24(28)29/h6-13,20-21,38-39H,4-5,14-15H2,1-3H3,(H,34,36)(H,35,37)(H4,28,29,32)(H4,30,31,33)/t20-,21-/m0/s1",DAFOOOZTTGYCNZ-SFTDATJTSA-N,CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
Q9Q6P4,CI002018,Boronic Acid,Boronic Acid Addition,SER-135,IC50,=,210,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-[(4-Tert-butylbenzoyl)amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C26H39BN8O4,538.5,[(1R)-1-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C26H39BN8O4/c1-26(2,3)18-10-8-17(9-11-18)22(36)34-20(15-16-6-12-19(13-7-16)33-25(30)31)23(37)35-21(27(38)39)5-4-14-32-24(28)29/h6-13,20-21,38-39H,4-5,14-15H2,1-3H3,(H,34,36)(H,35,37)(H4,28,29,32)(H4,30,31,33)/t20-,21-/m0/s1",DAFOOOZTTGYCNZ-SFTDATJTSA-N,CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
Q9Q6P4,CI002018,Boronic Acid,Boronic Acid Addition,SER-135,Ki,=,160,nM,Not Available,Inhibition of West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/27966962,Serine protease NS3,Not Available,West Nile virus,[(1R)-1-[[(2S)-2-[(4-Tert-butylbenzoyl)amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid,C26H39BN8O4,538.5,[(1R)-1-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-guanidino-butyl]boronicacid,"InChI=1S/C26H39BN8O4/c1-26(2,3)18-10-8-17(9-11-18)22(36)34-20(15-16-6-12-19(13-7-16)33-25(30)31)23(37)35-21(27(38)39)5-4-14-32-24(28)29/h6-13,20-21,38-39H,4-5,14-15H2,1-3H3,(H,34,36)(H,35,37)(H4,28,29,32)(H4,30,31,33)/t20-,21-/m0/s1",DAFOOOZTTGYCNZ-SFTDATJTSA-N,CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc1
P02766,CI003755,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,9,%,Cocrystal structure,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H13BO4,256.09,"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+",DYVLARRBNBVUFX-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
P02766,CI003755,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,21,%,Cocrystal structure,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H13BO4,256.09,"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+",DYVLARRBNBVUFX-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
P02766,CI003755,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,470,nM,Cocrystal structure,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H13BO4,256.09,"[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+",DYVLARRBNBVUFX-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
P02766,CI003775,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,10,%,Cocrystal structure,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,C14H13B2ClO4,302.07,[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,"InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+",SSNLOHQENBGYSW-SNAWJCMRSA-N,OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
P02766,CI003775,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,26,%,Cocrystal structure,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,C14H13B2ClO4,302.07,[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,"InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+",SSNLOHQENBGYSW-SNAWJCMRSA-N,OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
P02766,CI003775,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,790,nM,Cocrystal structure,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,C14H13B2ClO4,302.07,[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid,"InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+",SSNLOHQENBGYSW-SNAWJCMRSA-N,OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
P02766,CI003844,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,4,%,Not Available,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H12BClO4,290.05,"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+",KRQCUYXETWACBK-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
P02766,CI003844,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,19,%,Not Available,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H12BClO4,290.05,"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+",KRQCUYXETWACBK-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
P02766,CI003844,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,440,nM,Not Available,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid",C14H12BClO4,290.05,"[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid","InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+",KRQCUYXETWACBK-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
P02766,CI003904,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,3,%,Not Available,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,C14H12B2Cl2O4,336.03,[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,"InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+",HTUPKLSVPPCVMY-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
P02766,CI003904,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,20,%,Not Available,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,C14H12B2Cl2O4,336.03,[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,"InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+",HTUPKLSVPPCVMY-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
P02766,CI003904,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,470,nM,Not Available,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,C14H12B2Cl2O4,336.03,[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid,"InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+",HTUPKLSVPPCVMY-OWOJBTEDSA-N,OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
P02766,CI003950,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,11,%,Not Available,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,C15H13BO4,268.09,3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,"InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+",YDRUKHFGOZJRHC-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1
P02766,CI003950,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,21,%,Not Available,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,C15H13BO4,268.09,3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,"InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+",YDRUKHFGOZJRHC-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1
P02766,CI003950,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,990,nM,Not Available,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,C15H13BO4,268.09,3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid,"InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+",YDRUKHFGOZJRHC-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1
P02766,CI004023,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,4,%,Not Available,Inhibition human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 14.4 uM incubated for 30 mins after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,C15H12BClO4,302.05,3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,"InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+",ZEPBMSWEDHLTGZ-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
P02766,CI004023,Boronic Acid,Boronic Acid Addition,SER-117,Activity,=,16,%,Not Available,Inhibition of human wild type TTR expressed in Escherichia coli BL-21 assessed as fibril formation at 7.2 uM incubated for 30 mins measured after 96 hrs by light scattering method relative to control,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,C15H12BClO4,302.05,3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,"InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+",ZEPBMSWEDHLTGZ-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
P02766,CI004023,Boronic Acid,Boronic Acid Addition,SER-117,Kd,=,450,nM,Not Available,Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer,https://www.ncbi.nlm.nih.gov/pubmed/28920684,Transthyretin,TTR,Homo sapiens (Human),3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,C15H12BClO4,302.05,3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid,"InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+",ZEPBMSWEDHLTGZ-SNAWJCMRSA-N,O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
Q16740,CI005581,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,1000,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells/His6-tagged TEV-fused human ClpX expressed in Escherichia coli B21 Gold DE3 cells complex formation using FITC-casein as substrate incubated for 60 mins and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C18H27BFN3O6,411.1976942,[(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C18H27BFN3O6/c1-10(2)7-14(18(25)22-16(19(26)27)8-11(3)4)21-17(24)12-5-6-13(20)15(9-12)23(28)29/h5-6,9-11,14,16,26-27H,7-8H2,1-4H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1",IZYFKBSMYSIBHP-HOCLYGCPSA-N,CC(C)C[C@H](NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)N[C@@H](CC(C)C)B(O)O
Q16740,CI005582,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,900,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells/His6-tagged TEV-fused human ClpX expressed in Escherichia coli B21 Gold DE3 cells complex formation using FITC-casein as substrate incubated for 60 mins and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,C24H33BN2O4,424.2533379,[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,"InChI=1S/C24H33BN2O4/c1-16(2)14-21(24(29)27-22(25(30)31)15-17(3)4)26-23(28)20-13-9-8-12-19(20)18-10-6-5-7-11-18/h5-13,16-17,21-22,30-31H,14-15H2,1-4H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1",VNEXTJNXTBBNAH-VXKWHMMOSA-N,CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
Q16740,CI005583,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,800,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells/His6-tagged TEV-fused human ClpX expressed in Escherichia coli B21 Gold DE3 cells complex formation using FITC-casein as substrate incubated for 60 mins and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C19H30BClN2O5,412.1936301,[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1",IUZAVACFOSUDSF-IRXDYDNUSA-N,COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
Q16740,CI005581,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,12400,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C18H27BFN3O6,411.1976942,[(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C18H27BFN3O6/c1-10(2)7-14(18(25)22-16(19(26)27)8-11(3)4)21-17(24)12-5-6-13(20)15(9-12)23(28)29/h5-6,9-11,14,16,26-27H,7-8H2,1-4H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1",IZYFKBSMYSIBHP-HOCLYGCPSA-N,CC(C)C[C@H](NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)N[C@@H](CC(C)C)B(O)O
Q16740,CI005582,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,8400,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,C24H33BN2O4,424.2533379,[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,"InChI=1S/C24H33BN2O4/c1-16(2)14-21(24(29)27-22(25(30)31)15-17(3)4)26-23(28)20-13-9-8-12-19(20)18-10-6-5-7-11-18/h5-13,16-17,21-22,30-31H,14-15H2,1-4H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1",VNEXTJNXTBBNAH-VXKWHMMOSA-N,CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
Q16740,CI005583,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,10200,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C19H30BClN2O5,412.1936301,[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1",IUZAVACFOSUDSF-IRXDYDNUSA-N,COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
Q16740,CI005584,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,117600,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]boronic acid,C22H28BClN2O5,446.1779801,[1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]boronic acid,"InChI=1S/C22H28BClN2O5/c1-14(2)11-19(25-21(27)17-10-9-16(31-3)13-18(17)24)22(28)26-20(23(29)30)12-15-7-5-4-6-8-15/h4-10,13-14,19-20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)",VWKFAHBQNXGZKB-UHFFFAOYSA-N,COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)B(O)O)c(Cl)c1
Q16740,CI005585,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,34270,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[1-[[2-[(2-hydroxy-5-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C19H31BN2O6,394.2275171,[1-[[2-[(2-hydroxy-5-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C19H31BN2O6/c1-11(2)8-15(19(25)22-17(20(26)27)9-12(3)4)21-18(24)14-10-13(28-5)6-7-16(14)23/h6-7,10-12,15,17,23,26-27H,8-9H2,1-5H3,(H,21,24)(H,22,25)",RWIGGKZXOHMKKL-UHFFFAOYSA-N,COc1ccc(O)c(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c1
Q16740,CI005586,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,28900,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[1-[[2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C18H27BFN3O6,411.1976942,[1-[[2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C18H27BFN3O6/c1-10(2)7-14(18(25)22-16(19(26)27)8-11(3)4)21-17(24)12-5-6-13(20)15(9-12)23(28)29/h5-6,9-11,14,16,26-27H,7-8H2,1-4H3,(H,21,24)(H,22,25)",IZYFKBSMYSIBHP-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1)B(O)O
Q16740,CI005587,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,18400,nM,Not Available,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[3-methyl-1-[[4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,C24H33BN2O4,424.2533379,[3-methyl-1-[[4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid,"InChI=1S/C24H33BN2O4/c1-16(2)14-21(24(29)27-22(25(30)31)15-17(3)4)26-23(28)20-13-9-8-12-19(20)18-10-6-5-7-11-18/h5-13,16-17,21-22,30-31H,14-15H2,1-4H3,(H,26,28)(H,27,29)",VNEXTJNXTBBNAH-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccccc1-c1ccccc1)B(O)O
Q16740,CI005588,Boronic Acid,Boronic Acid Addition,SER-97,IC50,=,41900,nM,Cocrystal structure,Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay,https://www.ncbi.nlm.nih.gov/pubmed/31187989,"ATP-dependent Clp protease proteolytic subunit, mitochondrial",CLPP,Homo sapiens (Human),[1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,C19H30BClN2O5,412.1936301,[1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)",IUZAVACFOSUDSF-UHFFFAOYSA-N,COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c(Cl)c1
Q9Y337,CI005637,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,199526.23,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)amino]methyl]benzamidine;hydrochloride",C15H17BClN3O2,317.1102349,"4-[[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)amino]methyl]benzamidine;hydrochloride","InChI=1S/C15H16BN3O2.ClH/c17-15(18)11-6-4-10(5-7-11)8-19-13-3-1-2-12-9-21-16(20)14(12)13;/h1-7,19-20H,8-9H2,(H3,17,18);1H",KMJZJZFAJYOQCZ-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CNc2cccc3c2B(O)OC3)cc1
Q9Y337,CI005638,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,31622.78,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxymethyl]benzamidine;hydrochloride",C15H16BClN2O3,318.0942505,"4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxymethyl]benzamidine;hydrochloride","InChI=1S/C15H15BN2O3.ClH/c17-15(18)11-6-4-10(5-7-11)8-20-13-3-1-2-12-9-21-16(19)14(12)13;/h1-7,19H,8-9H2,(H3,17,18);1H",PTFAFHWZQUZAMB-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(COc2cccc3c2B(O)OC3)cc1
Q9Y337,CI005639,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,12589.25,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzamidine;hydrochloride",C15H16BClN2O3,318.0942505,"3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzamidine;hydrochloride","InChI=1S/C15H15BN2O3.ClH/c17-15(18)11-3-1-2-10(6-11)8-20-13-5-4-12-9-21-16(19)14(12)7-13;/h1-7,19H,8-9H2,(H3,17,18);1H",FVURPLWDJULIQW-UHFFFAOYSA-N,Cl.N=C(N)c1cccc(COc2ccc3c(c2)B(O)OC3)c1
Q9Y337,CI005640,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,39810.72,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzamidine;hydrochloride",C15H16BClN2O3,318.0942505,"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzamidine;hydrochloride","InChI=1S/C15H15BN2O3.ClH/c17-15(18)11-3-1-10(2-4-11)8-20-13-6-5-12-9-21-16(19)14(12)7-13;/h1-7,19H,8-9H2,(H3,17,18);1H",KUBFPQHXYYURTP-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(COc2ccc3c(c2)B(O)OC3)cc1
Q9Y337,CI005641,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,6309.57,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methoxy]benzamidine;hydrochloride",C15H16BClN2O3,318.0942505,"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methoxy]benzamidine;hydrochloride","InChI=1S/C15H15BN2O3.ClH/c17-15(18)11-3-5-13(6-4-11)20-8-10-1-2-12-9-21-16(19)14(12)7-10;/h1-7,19H,8-9H2,(H3,17,18);1H",FYNCPVSOHDGBNL-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(OCc2ccc3c(c2)B(O)OC3)cc1
Q9Y337,CI005642,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,50118.72,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamidine;hydrochloride",C14H14BClN2O3,304.0786004,"4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamidine;hydrochloride","InChI=1S/C14H13BN2O3.ClH/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12;/h1-7,18H,8H2,(H3,16,17);1H",LTRYUOLKEMUPJJ-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
Q9Y337,CI005643,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,6309.57,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxymethyl]benzamidine;hydrochloride",C15H16BClN2O3,318.0942505,"4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxymethyl]benzamidine;hydrochloride","InChI=1S/C15H15BN2O3.ClH/c17-15(18)11-3-1-10(2-4-11)8-20-13-5-6-14-12(7-13)9-21-16(14)19;/h1-7,19H,8-9H2,(H3,17,18);1H",BKDTWVXRAWNTQX-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(COc2ccc3c(c2)COB3O)cc1
Q9Y337,CI005644,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,398107.17,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzamidine;hydrochloride",C14H14BClN2O2,288.0836858,"4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzamidine;hydrochloride","InChI=1S/C14H13BN2O2.ClH/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19-13;/h1-8,13,18H,(H3,16,17);1H",YHDGTHUCEJKZLO-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2OB(O)c3ccccc32)cc1
Q9Y337,CI005645,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,3981.07,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C15H16BClN2O2,302.0993358,"3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C15H15BN2O2.ClH/c17-15(18)12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H",DWPWGKLUIPKSHD-UHFFFAOYSA-N,Cl.N=C(N)c1cccc(C2Cc3ccccc3B(O)O2)c1
Q9Y337,CI005646,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,79.43,nM,Cocrystal structure,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C15H16BClN2O2,302.0993358,"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C15H15BN2O2.ClH/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H",NUJZHFZQKJRTQA-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1
Q9Y337,CI005647,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,158.49,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]benzamidine;hydrochloride",C15H16BClN2O2,302.0993358,"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]benzamidine;hydrochloride","InChI=1S/C15H15BN2O2.ClH/c17-15(18)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H",PNXSTJFUQPOIEG-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1
Q9Y337,CI005648,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,1584.89,nM,Cocrystal structure,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)methylamino]benzamidine;hydrochloride",C16H19BClN3O2,331.1258849,"4-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)methylamino]benzamidine;hydrochloride","InChI=1S/C16H18BN3O2.ClH/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14;/h1-8,14,20-21H,9-10H2,(H3,18,19);1H",IEUHBWQCKSZKCU-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(NCC2Cc3ccccc3B(O)O2)cc1
Q9Y337,CI005649,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,39810.72,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),4-(2-hydroxyoxaborinan-6-yl)benzamidine;hydrochloride,C11H16BClN2O2,254.0993358,4-(2-hydroxyoxaborinan-6-yl)benzamidine;hydrochloride,"InChI=1S/C11H15BN2O2.ClH/c13-11(14)9-5-3-8(4-6-9)10-2-1-7-12(15)16-10;/h3-6,10,15H,1-2,7H2,(H3,13,14);1H",HJNPEHGLGFTKNR-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2CCCB(O)O2)cc1
Q9Y337,CI005650,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,6.31,nM,Cocrystal structure,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H21BClN3O3,409.1364496,"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H",KRVQMQVYRRLIIY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005651,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,10,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"2-[(2-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C22H21BCl2N2O3,442.1022283,"2-[(2-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C22H20BClN2O3.ClH/c24-19-8-4-2-6-16(19)13-28-21-12-15(9-10-17(21)22(25)26)20-11-14-5-1-3-7-18(14)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H",QPOQVIOUNBPFAY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1ccccc1Cl
Q9Y337,CI005652,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,7.943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"2-[(3-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C22H21BCl2N2O3,442.1022283,"2-[(3-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C22H20BClN2O3.ClH/c24-17-6-3-4-14(10-17)13-28-21-12-16(8-9-18(21)22(25)26)20-11-15-5-1-2-7-19(15)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H",DJRBTAGYIUUURP-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
Q9Y337,CI005653,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,19.95,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H21BClN3O3,409.1364496,"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-14(10-19(17)27-13-15-4-3-9-25-12-15)11-20-16-5-1-2-6-18(16)22(26)28-20;/h1-10,12,20,26H,11,13H2,(H3,23,24);1H",HPYATRFIYRCQMP-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1OCc1cccnc1
Q9Y337,CI005654,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,25.12,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O3,423.1520997,"4-(1-hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O3.ClH/c1-14-4-2-6-17-11-19(29-23(27)21(14)17)16-7-8-18(22(24)25)20(10-16)28-13-15-5-3-9-26-12-15;/h2-10,12,19,27H,11,13H2,1H3,(H3,24,25);1H",LQXAUZRGEUWLRB-UHFFFAOYSA-N,Cc1cccc2c1B(O)OC(c1ccc(C(=N)N)c(OCc3cccnc3)c1)C2.Cl
Q9Y337,CI005655,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,6.31,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-16-18(10-15)22(27)29-20(16)9-13-3-5-17(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H",AICRPMXGMYJQHU-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
Q9Y337,CI005656,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,12.59,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-(7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-16-5-3-14-8-19(29-22(27)18(14)10-16)15-4-6-17(21(24)25)20(9-15)28-12-13-2-1-7-26-11-13;/h1-7,9-11,19,27H,8,12H2,(H3,24,25);1H",QCFQPLRYJXIOOO-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccc(F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005657,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,3.162,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H",DFCWVDGZBOIYOG-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005658,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,12.59,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H",SJWIYNDYLDXFMU-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
Q9Y337,CI005659,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,15.85,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H",MDPKHZAASWAWDT-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
Q9Y337,CI005660,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,19.95,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O3,423.1520997,"4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H",BSZJZZYFEGDCDY-UHFFFAOYSA-N,Cc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
Q9Y337,CI005661,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,39.81,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O4,439.1470143,"4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O4.ClH/c1-28-16-5-7-19-18(11-16)21(30-23(19)27)10-14-4-6-17(22(24)25)20(9-14)29-13-15-3-2-8-26-12-15;/h2-9,11-12,21,27H,10,13H2,1H3,(H3,24,25);1H",CZCQHLKWYANBTR-UHFFFAOYSA-N,COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
Q9Y337,CI005662,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,7.943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H19BCl2FN3O3,461.0880554,"4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H",LYGOCJOSRHVHRY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005663,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,5.012,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m1./s1",DFCWVDGZBOIYOG-FSRHSHDFSA-N,Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005664,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,5.012,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1",DFCWVDGZBOIYOG-FYZYNONXSA-N,Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005664,Boronic Acid,Boronic Acid Addition,SER-195,Kdiss,=,0.1284,/min,Not Available,Covalent reversible inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells assessed as dissociation rate constant,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1",DFCWVDGZBOIYOG-FYZYNONXSA-N,Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005650,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,3.981,nM,Cocrystal structure,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H21BClN3O3,409.1364496,"4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H",KRVQMQVYRRLIIY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005651,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,7.943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"2-[(2-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C22H21BCl2N2O3,442.1022283,"2-[(2-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C22H20BClN2O3.ClH/c24-19-8-4-2-6-16(19)13-28-21-12-15(9-10-17(21)22(25)26)20-11-14-5-1-3-7-18(14)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H",QPOQVIOUNBPFAY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1ccccc1Cl
Q9Y337,CI005652,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,5.012,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"2-[(3-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride",C22H21BCl2N2O3,442.1022283,"2-[(3-chlorophenyl)methoxy]-4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzamidine;hydrochloride","InChI=1S/C22H20BClN2O3.ClH/c24-17-6-3-4-14(10-17)13-28-21-12-16(8-9-18(21)22(25)26)20-11-15-5-1-2-7-19(15)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H",DJRBTAGYIUUURP-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
Q9Y337,CI005653,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,6.31,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H21BClN3O3,409.1364496,"4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-14(10-19(17)27-13-15-4-3-9-25-12-15)11-20-16-5-1-2-6-18(16)22(26)28-20;/h1-10,12,20,26H,11,13H2,(H3,23,24);1H",HPYATRFIYRCQMP-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1OCc1cccnc1
Q9Y337,CI005654,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,25.12,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(1-hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O3,423.1520997,"4-(1-hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O3.ClH/c1-14-4-2-6-17-11-19(29-23(27)21(14)17)16-7-8-18(22(24)25)20(10-16)28-13-15-5-3-9-26-12-15;/h2-10,12,19,27H,11,13H2,1H3,(H3,24,25);1H",LQXAUZRGEUWLRB-UHFFFAOYSA-N,Cc1cccc2c1B(O)OC(c1ccc(C(=N)N)c(OCc3cccnc3)c1)C2.Cl
Q9Y337,CI005655,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,1.585,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-16-18(10-15)22(27)29-20(16)9-13-3-5-17(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H",AICRPMXGMYJQHU-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
Q9Y337,CI005656,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,7.943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-(7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-16-5-3-14-8-19(29-22(27)18(14)10-16)15-4-6-17(21(24)25)20(9-15)28-12-13-2-1-7-26-11-13;/h1-7,9-11,19,27H,8,12H2,(H3,24,25);1H",QCFQPLRYJXIOOO-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccc(F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005657,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,0.5012,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H",DFCWVDGZBOIYOG-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005658,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,2.512,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H",SJWIYNDYLDXFMU-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
Q9Y337,CI005659,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,10,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H20BClFN3O3,427.1270278,"4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H",MDPKHZAASWAWDT-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
Q9Y337,CI005660,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,7.943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O3,423.1520997,"4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H",BSZJZZYFEGDCDY-UHFFFAOYSA-N,Cc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
Q9Y337,CI005661,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,25.12,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H23BClN3O4,439.1470143,"4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H22BN3O4.ClH/c1-28-16-5-7-19-18(11-16)21(30-23(19)27)10-14-4-6-17(22(24)25)20(9-14)29-13-15-3-2-8-26-12-15;/h2-9,11-12,21,27H,10,13H2,1H3,(H3,24,25);1H",CZCQHLKWYANBTR-UHFFFAOYSA-N,COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
Q9Y337,CI005662,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,=,1.259,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C21H19BCl2FN3O3,461.0880554,"4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H",LYGOCJOSRHVHRY-UHFFFAOYSA-N,Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005663,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,<,0.3162,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m1./s1",DFCWVDGZBOIYOG-FSRHSHDFSA-N,Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005664,Boronic Acid,Boronic Acid Addition,SER-195,pIC50,<,0.7943,nM,Not Available,Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1",DFCWVDGZBOIYOG-FYZYNONXSA-N,Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005663,Boronic Acid,Boronic Acid Addition,SER-195,t1/2,=,1.167,hr,Not Available,Covalent reversible inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells assessed as dissociation half life,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m1./s1",DFCWVDGZBOIYOG-FSRHSHDFSA-N,Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
Q9Y337,CI005664,Boronic Acid,Boronic Acid Addition,SER-195,t1/2,=,0.08333,hr,Not Available,Covalent reversible inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells assessed as dissociation half life,https://www.ncbi.nlm.nih.gov/pubmed/31521475,Kallikrein-5,KLK5,Homo sapiens (Human),"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride",C22H20BClF3N3O3,477.1238342,"4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(3-pyridylmethoxy)benzamidine;hydrochloride","InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1",DFCWVDGZBOIYOG-FYZYNONXSA-N,Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
P48147,CI005908,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,270,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"N-[4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide",C23H31BN2O4,410.2376879,"N-[4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide","InChI=1S/C23H31BN2O4/c1-14(27)25-17-9-7-15(8-10-17)21(28)26-11-5-6-20(26)24-29-19-13-16-12-18(22(16,2)3)23(19,4)30-24/h7-10,16,18-20H,5-6,11-13H2,1-4H3,(H,25,27)/t16-,18-,19+,20-,23-/m0/s1",KGPHOBTVOTYVJX-DERWQMDGSA-N,CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
P48147,CI005909,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,950,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),[(2R)-1-(4-acetamidobenzoyl)pyrrolidin-2-yl]boronic acid,C13H17BN2O4,276.1281374,[(2R)-1-(4-acetamidobenzoyl)pyrrolidin-2-yl]boronic acid,"InChI=1S/C13H17BN2O4/c1-9(17)15-11-6-4-10(5-7-11)13(18)16-8-2-3-12(16)14(19)20/h4-7,12,19-20H,2-3,8H2,1H3,(H,15,17)/t12-/m0/s1",XMOQCYFKLKTWRB-LBPRGKRZSA-N,CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)cc1
P48147,CI005910,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,80,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"N-[3-fluoro-4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide",C23H30BFN2O4,428.2282661,"N-[3-fluoro-4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide","InChI=1S/C23H30BFN2O4/c1-13(28)26-15-7-8-16(17(25)12-15)21(29)27-9-5-6-20(27)24-30-19-11-14-10-18(22(14,2)3)23(19,4)31-24/h7-8,12,14,18-20H,5-6,9-11H2,1-4H3,(H,26,28)/t14-,18-,19+,20-,23-/m0/s1",VRYJQJFTHFUANP-HVNOCCFSSA-N,CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(F)c1
P48147,CI005911,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,210,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),[(2R)-1-(4-acetamido-2-fluoro-benzoyl)pyrrolidin-2-yl]boronic acid,C13H16BFN2O4,294.1187156,[(2R)-1-(4-acetamido-2-fluoro-benzoyl)pyrrolidin-2-yl]boronic acid,"InChI=1S/C13H16BFN2O4/c1-8(18)16-9-4-5-10(11(15)7-9)13(19)17-6-2-3-12(17)14(20)21/h4-5,7,12,20-21H,2-3,6H2,1H3,(H,16,18)/t12-/m0/s1",CKEMIDDKEDICPU-LBPRGKRZSA-N,CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)c(F)c1
P48147,CI005912,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,6,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"N-[3-methoxy-4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide",C24H33BN2O5,440.2482526,"N-[3-methoxy-4-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]phenyl]acetamide","InChI=1S/C24H33BN2O5/c1-14(28)26-16-8-9-17(18(13-16)30-5)22(29)27-10-6-7-21(27)25-31-20-12-15-11-19(23(15,2)3)24(20,4)32-25/h8-9,13,15,19-21H,6-7,10-12H2,1-5H3,(H,26,28)/t15-,19-,20+,21-,24-/m0/s1",AKWLBANFCWCWKL-PJFMLXMNSA-N,COc1cc(NC(C)=O)ccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
P48147,CI005913,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,1100,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-amino-6-fluoro-phenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C21H28BFN2O3,386.2177014,"(2-amino-6-fluoro-phenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C21H28BFN2O3/c1-20(2)12-10-15(20)21(3)16(11-12)27-22(28-21)17-8-5-9-25(17)19(26)18-13(23)6-4-7-14(18)24/h4,6-7,12,15-17H,5,8-11,24H2,1-3H3/t12-,15-,16+,17-,21-/m0/s1",JNDOITUAOKFKBQ-DFVSYVKXSA-N,CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3c(N)cccc3F)O[C@@H]1C2
P48147,CI005914,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,6300,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-aminophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C21H29BN2O3,368.2271232,"(2-aminophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C21H29BN2O3/c1-20(2)13-11-16(20)21(3)17(12-13)26-22(27-21)18-9-6-10-24(18)19(25)14-7-4-5-8-15(14)23/h4-5,7-8,13,16-18H,6,9-12,23H2,1-3H3/t13-,16-,17+,18-,21-/m0/s1",IOIZTRSQYINERB-NGMJRVLVSA-N,CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3N)O[C@@H]1C2
P48147,CI005915,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,1000,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-fluorophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C21H27BFNO3,371.2068023,"(2-fluorophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C21H27BFNO3/c1-20(2)13-11-16(20)21(3)17(12-13)26-22(27-21)18-9-6-10-24(18)19(25)14-7-4-5-8-15(14)23/h4-5,7-8,13,16-18H,6,9-12H2,1-3H3/t13-,16-,17+,18-,21-/m0/s1",QMDYWHDGGMODBY-NGMJRVLVSA-N,CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3F)O[C@@H]1C2
P48147,CI005916,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,355,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2,6-difluorophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C21H26BF2NO3,389.1973805,"(2,6-difluorophenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C21H26BF2NO3/c1-20(2)12-10-15(20)21(3)16(11-12)27-22(28-21)17-8-5-9-25(17)19(26)18-13(23)6-4-7-14(18)24/h4,6-7,12,15-17H,5,8-11H2,1-3H3/t12-,15-,16+,17-,21-/m0/s1",PAVBSWDLWJLUAM-DFVSYVKXSA-N,CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3c(F)cccc3F)O[C@@H]1C2
P48147,CI005917,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,767,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"phenyl-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C21H28BNO3,353.2162242,"phenyl-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C21H28BNO3/c1-20(2)15-12-16(20)21(3)17(13-15)25-22(26-21)18-10-7-11-23(18)19(24)14-8-5-4-6-9-14/h4-6,8-9,15-18H,7,10-13H2,1-3H3/t15-,16-,17+,18-,21-/m0/s1",CHGWMFLPDQNPFW-CURYNPBISA-N,CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3)O[C@@H]1C2
P48147,CI005918,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,49,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-fluoro-6-methoxy-phenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C22H29BFNO4,401.217367,"(2-fluoro-6-methoxy-phenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C22H29BFNO4/c1-21(2)13-11-16(21)22(3)17(12-13)28-23(29-22)18-9-6-10-25(18)20(26)19-14(24)7-5-8-15(19)27-4/h5,7-8,13,16-18H,6,9-12H2,1-4H3/t13-,16-,17+,18-,22-/m0/s1",LNAHIARBRXEHIY-WUNIWJMRSA-N,COc1cccc(F)c1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
P48147,CI005919,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,44,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-methoxyphenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C22H30BNO4,383.2267888,"(2-methoxyphenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C22H30BNO4/c1-21(2)14-12-17(21)22(3)18(13-14)27-23(28-22)19-10-7-11-24(19)20(25)15-8-5-6-9-16(15)26-4/h5-6,8-9,14,17-19H,7,10-13H2,1-4H3/t14-,17-,18+,19-,22-/m0/s1",KAXBHJYJLTYAPX-FQDUKEJRSA-N,COc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
P48147,CI005920,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,9,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),"(2-methylsulfanylphenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone",C22H30BNO3S,399.2039452,"(2-methylsulfanylphenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone","InChI=1S/C22H30BNO3S/c1-21(2)14-12-17(21)22(3)18(13-14)26-23(27-22)19-10-7-11-24(19)20(25)15-8-5-6-9-16(15)28-4/h5-6,8-9,14,17-19H,7,10-13H2,1-4H3/t14-,17-,18+,19-,22-/m0/s1",PNOOCQHRLPMAPV-FQDUKEJRSA-N,CSc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
P48147,CI005921,Boronic Acid,Boronic Acid Addition,SER-554,Ki,=,3000,nM,Not Available,Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/31732257,Prolyl endopeptidase,PREP,Homo sapiens (Human),[(2R)-1-(2-amino-6-fluoro-benzoyl)pyrrolidin-2-yl]boronic acid,C11H14BFN2O3,252.1081509,[(2R)-1-(2-amino-6-fluoro-benzoyl)pyrrolidin-2-yl]boronic acid,"InChI=1S/C11H14BFN2O3/c13-7-3-1-4-8(14)10(7)11(16)15-6-2-5-9(15)12(17)18/h1,3-4,9,17-18H,2,5-6,14H2/t9-/m0/s1",GMNSHHMCKVNCCR-VIFPVBQESA-N,Nc1cccc(F)c1C(=O)N1CCC[C@H]1B(O)O
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,INH,>,50,%,Not Available,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) at 10 uM pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006007,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,5300,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid",C14H19BCl2N2O4,360.0814928,"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1",MXAYKZJJDUDWDS-LBPRGKRZSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006008,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,5300,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,C19H25BN4O4,384.1968857,[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Q2G036,CI006009,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,1400,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C27H39BN2O5,482.2952027,[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C27H39BN2O5/c1-17(2)14-20-6-10-22(11-7-20)19(5)26(32)29-24(16-21-8-12-23(31)13-9-21)27(33)30-25(28(34)35)15-18(3)4/h6-13,17-19,24-25,31,34-35H,14-16H2,1-5H3,(H,29,32)(H,30,33)/t19?,24-,25-/m0/s1",IDMLBBZTOALOPY-MTSQGGNFSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006010,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,1900,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C29H40BN3O4,505.3111872,[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C29H40BN3O4/c1-18(2)14-21-10-12-22(13-11-21)20(5)28(34)32-26(29(35)33-27(30(36)37)15-19(3)4)16-23-17-31-25-9-7-6-8-24(23)25/h6-13,17-20,26-27,31,36-37H,14-16H2,1-5H3,(H,32,34)(H,33,35)/t20?,26-,27-/m0/s1",WODAAEKDWGODOO-MPEZEPLXSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006011,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,1500,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C23H31BN2O5,426.2326025,[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1",UEUBLENNVZVDBH-SFTDATJTSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
Q2G036,CI006012,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,1900,nM,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C22H29BN2O5,412.2169524,[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1",APNFWTDCASFEPN-PMACEKPBSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,IC50,=,900,nM,Cocrystal structure,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006007,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,2.4,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid",C14H19BCl2N2O4,360.0814928,"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1",MXAYKZJJDUDWDS-LBPRGKRZSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006008,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,2.2,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,C19H25BN4O4,384.1968857,[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Q2G036,CI006009,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,7.2,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C27H39BN2O5,482.2952027,[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C27H39BN2O5/c1-17(2)14-20-6-10-22(11-7-20)19(5)26(32)29-24(16-21-8-12-23(31)13-9-21)27(33)30-25(28(34)35)15-18(3)4/h6-13,17-19,24-25,31,34-35H,14-16H2,1-5H3,(H,29,32)(H,30,33)/t19?,24-,25-/m0/s1",IDMLBBZTOALOPY-MTSQGGNFSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006010,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,8,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C29H40BN3O4,505.3111872,[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C29H40BN3O4/c1-18(2)14-21-10-12-22(13-11-21)20(5)28(34)32-26(29(35)33-27(30(36)37)15-19(3)4)16-23-17-31-25-9-7-6-8-24(23)25/h6-13,17-20,26-27,31,36-37H,14-16H2,1-5H3,(H,32,34)(H,33,35)/t20?,26-,27-/m0/s1",WODAAEKDWGODOO-MPEZEPLXSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006011,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,9.1,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C23H31BN2O5,426.2326025,[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1",UEUBLENNVZVDBH-SFTDATJTSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
Q2G036,CI006012,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,6.7,10^2/s.M,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C22H29BN2O5,412.2169524,[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1",APNFWTDCASFEPN-PMACEKPBSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,Ratio,=,16.7,10^2/s.M,Cocrystal structure,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as Kinact/Ki ratio pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006007,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,3600,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid",C14H19BCl2N2O4,360.0814928,"[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1",MXAYKZJJDUDWDS-LBPRGKRZSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006008,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,23500,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,C19H25BN4O4,384.1968857,[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Q2G036,CI006009,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,9600,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C27H39BN2O5,482.2952027,[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C27H39BN2O5/c1-17(2)14-20-6-10-22(11-7-20)19(5)26(32)29-24(16-21-8-12-23(31)13-9-21)27(33)30-25(28(34)35)15-18(3)4/h6-13,17-19,24-25,31,34-35H,14-16H2,1-5H3,(H,29,32)(H,30,33)/t19?,24-,25-/m0/s1",IDMLBBZTOALOPY-MTSQGGNFSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006010,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,2600,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C29H40BN3O4,505.3111872,[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C29H40BN3O4/c1-18(2)14-21-10-12-22(13-11-21)20(5)28(34)32-26(29(35)33-27(30(36)37)15-19(3)4)16-23-17-31-25-9-7-6-8-24(23)25/h6-13,17-20,26-27,31,36-37H,14-16H2,1-5H3,(H,32,34)(H,33,35)/t20?,26-,27-/m0/s1",WODAAEKDWGODOO-MPEZEPLXSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006011,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,14800,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C23H31BN2O5,426.2326025,[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1",UEUBLENNVZVDBH-SFTDATJTSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
Q2G036,CI006012,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,3300,nM,Time-dependent assay,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C22H29BN2O5,412.2169524,[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1",APNFWTDCASFEPN-PMACEKPBSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,1400,nM,Cocrystal structure,Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,Tm,=,66.5,degrees C,Not Available,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as melting temperature at 100 uM by differential scanning calorimetry analysis (Rvb = 50.8 degC),https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,1270,nM,Cocrystal structure,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as shifting of melting peak of SaClpP by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,EC50,=,19900,nM,Not Available,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as shifting of melting peak of SaClpP by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,Kd,=,7300,nM,Not Available,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) by ITC analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006008,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,C19H25BN4O4,384.1968857,[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Q2G036,CI006009,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C27H39BN2O5,482.2952027,[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C27H39BN2O5/c1-17(2)14-20-6-10-22(11-7-20)19(5)26(32)29-24(16-21-8-12-23(31)13-9-21)27(33)30-25(28(34)35)15-18(3)4/h6-13,17-19,24-25,31,34-35H,14-16H2,1-5H3,(H,29,32)(H,30,33)/t19?,24-,25-/m0/s1",IDMLBBZTOALOPY-MTSQGGNFSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006010,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C29H40BN3O4,505.3111872,[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C29H40BN3O4/c1-18(2)14-21-10-12-22(13-11-21)20(5)28(34)32-26(29(35)33-27(30(36)37)15-19(3)4)16-23-17-31-25-9-7-6-8-24(23)25/h6-13,17-20,26-27,31,36-37H,14-16H2,1-5H3,(H,32,34)(H,33,35)/t20?,26-,27-/m0/s1",WODAAEKDWGODOO-MPEZEPLXSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006011,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C23H31BN2O5,426.2326025,[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1",UEUBLENNVZVDBH-SFTDATJTSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
Q2G036,CI006012,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C22H29BN2O5,412.2169524,[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1",APNFWTDCASFEPN-PMACEKPBSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,42.2,degrees C,Time-dependent assay,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,deltaTm,=,29.5,degrees C,Not Available,Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as change in melting temperature at 100 uM by differential scanning calorimetry analysis,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006008,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,C19H25BN4O4,384.1968857,[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Q2G036,CI006009,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C27H39BN2O5,482.2952027,[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C27H39BN2O5/c1-17(2)14-20-6-10-22(11-7-20)19(5)26(32)29-24(16-21-8-12-23(31)13-9-21)27(33)30-25(28(34)35)15-18(3)4/h6-13,17-19,24-25,31,34-35H,14-16H2,1-5H3,(H,29,32)(H,30,33)/t19?,24-,25-/m0/s1",IDMLBBZTOALOPY-MTSQGGNFSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006010,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,C29H40BN3O4,505.3111872,[(1R)-1-[[(2S)-3-(1H-indol-3-yl)-2-[2-(4-isobutylphenyl)propanoylamino]propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C29H40BN3O4/c1-18(2)14-21-10-12-22(13-11-21)20(5)28(34)32-26(29(35)33-27(30(36)37)15-19(3)4)16-23-17-31-25-9-7-6-8-24(23)25/h6-13,17-20,26-27,31,36-37H,14-16H2,1-5H3,(H,32,34)(H,33,35)/t20?,26-,27-/m0/s1",WODAAEKDWGODOO-MPEZEPLXSA-N,CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006011,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C23H31BN2O5,426.2326025,[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1",UEUBLENNVZVDBH-SFTDATJTSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
Q2G036,CI006012,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Time-dependent assay,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,C22H29BN2O5,412.2169524,[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid,"InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1",APNFWTDCASFEPN-PMACEKPBSA-N,COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Cocrystal structure,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Q2G036,CI006006,Boronic Acid,Boronic Acid Addition,SER-98,Activity,=,100,%,Not Available,Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as enzyme activity recovery level at 20-fold molar excess pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr followed by dialysis up to 72 hrs by fluorescence based assay relative to control,https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",C20H23BCl2N2O9,516.0873661,"4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid","InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1",YTXSYWAKVMZICI-PVCZSOGJSA-N,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
Q2G036,CI006013,Boronic Acid,Boronic Acid Addition,SER-98,Ratio IC50,=,30,-,Cocrystal structure,"Potency index, ratio of IC50 for BTZ to IC50 for test compound for inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins",https://www.ncbi.nlm.nih.gov/pubmed/32031798,ATP-dependent Clp protease proteolytic subunit,clpP,Staphylococcus aureus (strain NCTC 8325 / PS 47),"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid",C23H26BCl2N3O4,489.1393421,"[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid","InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1",OIYFPOOZLADOLC-SFTDATJTSA-N,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O