Ligand |
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| Ligand Name: {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid | ||
| Canonical SMILES: OB(O)c1ccc(cc1)S(=O)(=O)N2CCC2 | ||
| Standard InChI: InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2 | ||
| HET Code: JW8 | PubChem: 44886919 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H12BNO4S | Mol. Weight: 241.05801 | logP: -1.2392 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 77.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 81 | A | 24.79 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 97300 nM |