Ligand |
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| Ligand Name: Phenylarsine oxide | ||
| Canonical SMILES: O=[As]c1ccccc1 | ||
| Standard InChI: InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H | ||
| HET Code: PA0 | PubChem: 4778 | |
| DrugBank: - | ChEMBL: CHEMBL477683 | |
| Molecular Formula: C6H5AsO | Mol. Weight: 167.95564 | logP: 0.3616 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 1 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 224 | A | 9.21 | 8.23 | Arsine Oxide |  |
| Nucleophilic Addition to a Double Bond | CYS 174 | A | 27.92 | 17.0 | Arsine Oxide | |
Binding Affinity |
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