PDB Entry (2lp8)
PDB ID: 2lp8 Resolution: - Exp. Method: SOLUTION NMR
PMID: 22515821 DOI: 10.1021/ja302390a
Protein
Protein Name: Bcl-2 homologous antagonist/killer
Uniprot ID/ACC: Q16611 (BAK_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: BAK1 Gene ID: 578
Protein Class: CELL CYCLE
Ligand
Ligand Name:   3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Canonical SMILES:   c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl
Standard InChI:   InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
HET Code:   33B PubChem:   71403677
DrugBank:   - ChEMBL:   -
Molecular Formula:   C16H14Cl2N4O8S2 Mol. Weight:   523.963 logP:   2.95
HBD:   4 HBA:   8
#Rotatable Bonds:   8 TPSA:   191.66
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Composite Reaction CYS 1014 B 43.55 8.96 Halomethyl Carbonyl
Composite Reaction CYS 1003 B 66.99 8.42 Halomethyl Carbonyl
Binding Affinity
-