Ligand |
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| Ligand Name: (phenylmethylsulfonylamino)methylboronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2 | ||
| HET Code: BSF | PubChem: 49837085 | |
| DrugBank: - | ChEMBL: CHEMBL1231476 | |
| Molecular Formula: C8H12BNO4S | Mol. Weight: 229.05801 | logP: -0.882 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 86.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.12 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 70 nM |