Ligand |
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| Ligand Name: NSC697923 | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-] | ||
| Standard InChI: InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3 | ||
| HET Code: N2F | PubChem: 394449 | |
| DrugBank: - | ChEMBL: CHEMBL1698008 | |
| Molecular Formula: C11H9NO5S | Mol. Weight: 267.02014 | logP: 2.32902 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 90.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 87 | B | 87.17 | 10.72 | Aryl Sulfone |  |
Binding Affinity |
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