Ligand |
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| Ligand Name: (3-bromo-5-phenoxyphenyl)boronic acid | ||
| Canonical SMILES: OB(O)c1cc(cc(Br)c1)Oc2ccccc2 | ||
| Standard InChI: InChI=1S/C12H10BBrO3/c14-10-6-9(13(15)16)7-12(8-10)17-11-4-2-1-3-5-11/h1-8,15-16H | ||
| HET Code: 7ND | PubChem: 74892124 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H10BBrO3 | Mol. Weight: 291.99063 | logP: 1.9212 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 49.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 218 | A | 17.21 | - | Boronic Acid |  |
Binding Affinity |
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