Ligand |
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| Ligand Name: T0070907 | ||
| Canonical SMILES: Clc1ccc([N+](=O)[O-])cc1C(=O)Nc2ccncc2 | ||
| Standard InChI: InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17) | ||
| HET Code: EEY | PubChem: 2777391 | |
| DrugBank: - | ChEMBL: CHEMBL510698 | |
| Molecular Formula: C12H8ClN3O3 | Mol. Weight: 277.02542 | logP: 2.8955 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 85.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 285 | A | 66.45 | 15.49 | Aryl Halide |  |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 85 nM |