Ligand |
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| Ligand Name: [[2-chloranyl-4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)c1ccc(cc1Cl)-c1nnn[nH]1 | ||
| Standard InChI: InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15) | ||
| HET Code: 0ND | PubChem: 60182330 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H9BClN5O4S | Mol. Weight: 317.0157 | logP: -1.1896 |
| 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 | 13.15 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.2 nM |