PDB Entry (6nvg)
PDB ID: 6nvg Resolution: 1.99 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31413803 DOI: 10.1021/acsmedchemlett.9b00196
Protein
Protein Name: Fibroblast growth factor receptor 4
Uniprot ID/ACC: P22455 (FGFR4_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: FGFR4 Gene ID: 2264
Protein Class: TRANSFERASE
Ligand
Ligand Name:   N-(3,5-dichloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)phenyl)acrylamide
Canonical SMILES:   COc1cc(OC)c(Cl)c(c1Cl)COc2cnc(nc2)Nc3c(NC(=O)C=C)cc(Cl)cc3Cl
Standard InChI:   InChI=1S/C22H18Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h4-9H,1,10H2,2-3H3,(H,29,31)(H,27,28,30)
HET Code:   XL8 PubChem:   134457612
DrugBank:   - ChEMBL:   CHEMBL4086669
Molecular Formula:   C22H18Cl4N4O4 Mol. Weight:   542.00824 logP:   6.5545
HBD:   2 HBA:   7
#Rotatable Bonds:   9 TPSA:   94.6
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 552 A 40.21 10.57 Vinyl Carbonyl
Binding Affinity
-