Ligand |
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| Ligand Name: 4,4'-BIPHENYLDIBORONIC ACID | ||
| Canonical SMILES: OB(O)c1ccc(cc1)-c2ccc(cc2)B(O)O | ||
| Standard InChI: InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H | ||
| HET Code: BDB | PubChem: 2734608 | |
| DrugBank: DB02627 | ChEMBL: CHEMBL109227 | |
| Molecular Formula: C12H12B2O4 | Mol. Weight: 242.09216 | logP: -1.2868 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 80.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.43 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 200 nM |
| BindingDB | Ki : 200 nM |