Ligand |
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| Ligand Name: BHAP | ||
| Canonical SMILES: OP(O)(=O)OCC(=O)CBr | ||
| Standard InChI: InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8) | ||
| HET Code: BBR | PubChem: 152675 | |
| DrugBank: - | ChEMBL: CHEMBL1231238 | |
| Molecular Formula: C3H6BrO5P | Mol. Weight: 231.91362 | logP: 0.0597 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 83.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 167 | A | 11.28 | 5.23 | Halomethyl Carbonyl |  |
Binding Affinity |
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