Ligand |
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| Ligand Name: [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)c1ccc(cc1)-c1nnn[nH]1 | ||
| Standard InChI: InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14) | ||
| HET Code: 0N4 | PubChem: 71549452 | |
| DrugBank: - | ChEMBL: CHEMBL3613795 | |
| Molecular Formula: C8H10BN5O4S | Mol. Weight: 283.05466 | logP: -1.843 |
| 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 | 13.55 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1.2 nM |