Ligand |
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| Ligand Name: 4-CARBOXYPHENYLboronic acid | ||
| Canonical SMILES: OB(O)c1ccc(cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10) | ||
| HET Code: 4CB | PubChem: 312183 | |
| DrugBank: DB03140 | ChEMBL: CHEMBL82324 | |
| Molecular Formula: C7H7BO4 | Mol. Weight: 166.04373 | logP: -0.9354 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 77.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.11 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2900 nM |
| BindingDB | Ki : 2900 nM |