Ligand |
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| Ligand Name: {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}boronic acid | ||
| Canonical SMILES: OB(O)c1ccc(c(Cl)c1)OCc2ccccc2F | ||
| Standard InChI: InChI=1S/C13H11BClFO3/c15-11-7-10(14(17)18)5-6-13(11)19-8-9-3-1-2-4-12(9)16/h1-7,17-18H,8H2 | ||
| HET Code: 7N4 | PubChem: 16217772 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H11BClFO3 | Mol. Weight: 280.0474 | logP: 1.7379 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 49.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 218 | A | 15.37 | - | Boronic Acid |  |
Binding Affinity |
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