Ligand |
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| Ligand Name: 5-MERCAPTO-2-NITRO-BENZOIC ACID | ||
| Canonical SMILES: OC(=O)c1cc(S)ccc1[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10) | ||
| HET Code: MNB | PubChem: 123648 | |
| DrugBank: DB02763 | ChEMBL: CHEMBL1234388 | |
| Molecular Formula: C7H5NO4S | Mol. Weight: 198.99393 | logP: 1.5817 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 80.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 114 | A | 94.61 | 99.99 | Thiol |  |
Binding Affinity |
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