Ligand |
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| Ligand Name: 4-(dihydroxyboranylmethylsulfamoylmethyl)benzoic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)Cc1ccc(cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-7(2-4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13) | ||
| HET Code: BSG | PubChem: 49837191 | |
| DrugBank: - | ChEMBL: CHEMBL1231477 | |
| Molecular Formula: C9H12BNO6S | Mol. Weight: 273.04785 | logP: -1.1838 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 123.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.17 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 25 nM |