Ligand |
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| Ligand Name: 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide | ||
| Canonical SMILES: ClCC(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2 | ||
| Standard InChI: InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17) | ||
| HET Code: XX0 | PubChem: 3816252 | |
| DrugBank: - | ChEMBL: CHEMBL4445668 | |
| Molecular Formula: C12H14Cl2N2O4S | Mol. Weight: 352.00513 | logP: 1.5382 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | A | 13.98 | 13.17 | Halomethyl Carbonyl |  |
Binding Affinity |
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