Ligand |
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| Ligand Name: 3-(dihydroxyboranyl)-5-acetamidobenzoic acid | ||
| Canonical SMILES: CC(=O)Nc1cc(cc(c1)C(O)=O)B(O)O | ||
| Standard InChI: InChI=1S/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14) | ||
| HET Code: Z06 | PubChem: 44119344 | |
| DrugBank: - | ChEMBL: CHEMBL574842 | |
| Molecular Formula: C9H10BNO5 | Mol. Weight: 223.0652 | logP: -0.977 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 106.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 12.43 | - | Boronic Acid |  |
Binding Affinity |
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