Ligand |
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| Ligand Name: 2-chloro-N-(4-chloro-3-(N-isopropylsulfamoyl)phenyl)acetamide | ||
| Canonical SMILES: CC(C)NS(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl | ||
| Standard InChI: InChI=1S/C11H14Cl2N2O3S/c1-7(2)15-19(17,18)10-5-8(3-4-9(10)13)14-11(16)6-12/h3-5,7,15H,6H2,1-2H3,(H,14,16) | ||
| HET Code: ORM | PubChem: 138857440 | |
| DrugBank: - | ChEMBL: CHEMBL4454026 | |
| Molecular Formula: C11H14Cl2N2O3S | Mol. Weight: 324.01022 | logP: 2.204 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 75.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | A | 14.62 | 12.46 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |