4V0G
Target information
- RCSB PDB
- 4V0G
- Title
- JAK3 in complex with a covalent EGFR inhibitor
- Method
- X-RAY DIFFRACTION
- Resolution
- 3
- Classification
- TRANSFERASE
- Organism
- Homo sapiens
- Protein
- Tyrosine-protein kinase JAK3 (P52333) Looking for covalent inhibitors of this target ?
- Year
- 2014
- Publication Title
- Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation
- Abstract
-
Not Available
- External Link
- RCSB PDB
Ligand information
- HET
- G9B
- Chain ID
- A
- HET Number
- 2099
- Molecular Formula
- C29H29N9O
- Structure
-
- IUPAC Name
- N-[3-[2-[3-amino-6-[1-(1-methyl-4-piperidyl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39)
- InChI Key
- OGPNYMLUGVWOAK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
- Bioactivity data
- CI001919
Covalent Binding
- Warhead
- Michael Acceptor
- Reaction Mechanism
- Michael Addition
- Residue
- CYS : 909
- Residue Chain
- A
- Interactions
- Pharmacophore Model