Ligand |
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| Ligand Name: 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid | ||
| Canonical SMILES: OS(=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc1ccc(NC(=O)CCl)cc1S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30) | ||
| HET Code: EYC | PubChem: 101447703 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H14Cl2N2O8S2 | Mol. Weight: 519.95685 | logP: 1.9344 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 166.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 1226 | A | 25.24 | 10.56 | Halomethyl Carbonyl |  |
| Nucleophilic Aliphatic Subsititution | CYS 133 | A | 52.48 | 9.59 | Halomethyl Carbonyl | |
Binding Affinity |
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