Ligand |
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| Ligand Name: 4-(bromomethyl)benzoic acid | ||
| Canonical SMILES: OC(=O)c1ccc(CBr)cc1 | ||
| Standard InChI: InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) | ||
| HET Code: 4AY | PubChem: 22599 | |
| DrugBank: - | ChEMBL: CHEMBL101846 | |
| Molecular Formula: C8H7BrO2 | Mol. Weight: 213.96294 | logP: 2.2797 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 279 | A | 62.81 | 5.71 | Alkyl Halide |  |
Binding Affinity |
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