PDB Entry (4lqm)
PDB ID: 4lqm Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24353160 DOI: 10.1126/scitranslmed.3007205
Protein
Protein Name: Epidermal growth factor receptor
Uniprot ID/ACC: P00533 (EGFR_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: EGFR Gene ID: 1956
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 797 A 22.44 12.23 Vinyl Carbonyl
Binding Affinity
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