Ligand |
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| Ligand Name: 2-chloro-N-(4-chloro-3-(N-(2-methoxyethyl)-N-methylsulfamoyl)phenyl)acetamide | ||
| Canonical SMILES: COCCN(C)S(=O)(=O)c1c(Cl)ccc(c1)NC(=O)CCl | ||
| Standard InChI: InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17) | ||
| HET Code: OR7 | PubChem: 138857439 | |
| DrugBank: - | ChEMBL: CHEMBL4458365 | |
| Molecular Formula: C12H16Cl2N2O4S | Mol. Weight: 354.02078 | logP: 1.7842 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | A | 13.32 | 12.59 | Halomethyl Carbonyl |  |
Binding Affinity |
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