Ligand |
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| 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 77 | A | 55.31 | 9.24 | Halomethyl Carbonyl |  |
| Composite Reaction | CYS 22 | A | 48.2 | 9.51 | Halomethyl Carbonyl | |
Binding Affinity |
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