Ligand |
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| Ligand Name: PHENYL BORONIC ACID | ||
| Canonical SMILES: OB(O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H | ||
| HET Code: PBC | PubChem: 66827 | |
| DrugBank: DB01795 | ChEMBL: CHEMBL21485 | |
| Molecular Formula: C6H7BO2 | Mol. Weight: 122.05391 | logP: -0.6336 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | HIS 297 | F | 8.33 | 2.47 | Boronic Acid |  |
Binding Affinity |
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