PDB Entry (3lok)
PDB ID: 3lok Resolution: 2.48 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21080395 DOI: 10.1002/cbic.201000352
Protein
Protein Name: Proto-oncogene tyrosine-protein kinase Src
Uniprot ID/ACC: P00523 (SRC_CHICK) Organism: Gallus gallus (Chicken)
Gene Symbol: SRC Gene ID: 396442
Protein Class: TRANSFERASE
Ligand
Ligand Name:   PD168393
Canonical SMILES:   C=CC(=O)Nc(c1)ccc(c12)ncnc2Nc3cccc(Br)c3
Standard InChI:   InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
HET Code:   DJK PubChem:   4708
DrugBank:   DB07662 ChEMBL:   CHEMBL285063
Molecular Formula:   C17H13BrN4O Mol. Weight:   368.02728 logP:   4.2604
HBD:   2 HBA:   4
#Rotatable Bonds:   4 TPSA:   66.91
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 345 A 26.99 13.42 Vinyl Carbonyl
Binding Affinity
Database Name Value
PDBBind IC50 : 120 nM
BindingDB IC50 : 340->27000 nM