Ligand |
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| Ligand Name: [[4-(1H-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methylboronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)c1ccc(cc1C(F)(F)F)-c1nnn[nH]1 | ||
| Standard InChI: InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18) | ||
| HET Code: 0NE | PubChem: 71549453 | |
| DrugBank: - | ChEMBL: CHEMBL3613796 | |
| Molecular Formula: C9H9BF3N5O4S | Mol. Weight: 351.04205 | logP: -0.8242 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 141.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.38 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.05 nM |