Ligand |
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| Ligand Name: IOX3 | ||
| Canonical SMILES: OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O | ||
| Standard InChI: InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17) | ||
| HET Code: UN9 | PubChem: 6914666 | |
| DrugBank: DB08687 | ChEMBL: CHEMBL426560 | |
| Molecular Formula: C12H9ClN2O4 | Mol. Weight: 280.0251 | logP: 1.4082 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 99.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 200 | A | 66.09 | 14.8 | Aryl Halide |  |
Binding Affinity |
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