Ligand |
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| Ligand Name: GW9662 | ||
| Canonical SMILES: c1ccccc1NC(=O)c2cc([N+](=O)[O-])ccc2Cl | ||
| Standard InChI: InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) | ||
| HET Code: GW9 | PubChem: 644213 | |
| DrugBank: DB07863 | ChEMBL: CHEMBL375270 | |
| Molecular Formula: C13H9ClN2O3 | Mol. Weight: 276.03018 | logP: 3.5005 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 72.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 285 | A | 45.35 | 13.98 | Aryl Halide |  |
Binding Affinity |
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