Ligand |
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| Ligand Name: (3-bromo-4-methylphenyl)boronic acid | ||
| Canonical SMILES: OB(O)c1ccc(C)c(Br)c1 | ||
| Standard InChI: InChI=1S/C7H8BBrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3 | ||
| HET Code: 7NJ | PubChem: 23210204 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H8BBrO2 | Mol. Weight: 213.98007 | logP: 0.43732 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 218 | A | 15.52 | - | Boronic Acid |  |
Binding Affinity |
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