Ligand |
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| Ligand Name: Roxarsone | ||
| Canonical SMILES: OC1=CC=C(C=C1[N+]([O-])=O)[As](O)(O)=O | ||
| Standard InChI: InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12) | ||
| HET Code: RXO | PubChem: 5104 | |
| DrugBank: DB11458 | ChEMBL: CHEMBL1321154 | |
| Molecular Formula: C6H6AsNO6 | Mol. Weight: 262.9411 | logP: -1.1386 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 120.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 99 | A | 43.91 | 8.79 | Arsenic Acid |  |
| Nucleophilic Addition to a Double Bond | CYS 98 | A | 93.58 | - | Arsenic Acid | |
Binding Affinity |
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