PDB Entry (5j8i)
PDB ID: 5j8i Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28011204 DOI: 10.1016/j.bmc.2016.11.035
Protein
Protein Name: TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Uniprot ID/ACC: Q15750 (M3K7_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: - Gene ID: -
Protein Class: TRANSFERASE
Ligand
Ligand Name:   N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
Standard InChI:   InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
HET Code:   6H4 PubChem:   132819862
DrugBank:   - ChEMBL:   CHEMBL3884960
Molecular Formula:   C24H25ClN6O2 Mol. Weight:   464.17276 logP:   4.5422
HBD:   2 HBA:   7
#Rotatable Bonds:   7 TPSA:   82.62
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 174 A 22.25 14.03 Vinyl Carbonyl
Binding Affinity
Database Name Value
PDBBind IC50 : 5.1 nM