Ligand |
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| Ligand Name: [3-(benzyloxy)-4-methylphenyl]boronic acid | ||
| Canonical SMILES: Cc1ccc(B(O)O)cc1OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C14H15BO3/c1-11-7-8-13(15(16)17)9-14(11)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3 | ||
| HET Code: 7NM | PubChem: 46739752 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15BO3 | Mol. Weight: 242.11142 | logP: 1.25382 |
| 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 | 15.19 | - | Boronic Acid |  |
Binding Affinity |
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