Ligand |
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| Ligand Name: [2-[(3-chlorophenyl)methoxy]phenyl]boronic acid | ||
| Canonical SMILES: OB(O)c1ccccc1OCc2cccc(Cl)c2 | ||
| Standard InChI: InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2 | ||
| HET Code: 6C1 | PubChem: 16217683 | |
| DrugBank: - | ChEMBL: CHEMBL4081848 | |
| Molecular Formula: C13H12BClO3 | Mol. Weight: 262.0568 | logP: 1.5988 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 49.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 209 | A | 20.76 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1000 nM |