Ligand |
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| Ligand Name: [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)c1ccc(nc1)-c1nnn[nH]1 | ||
| Standard InChI: InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14) | ||
| HET Code: 0NA | PubChem: 71519580 | |
| DrugBank: - | ChEMBL: CHEMBL4094945 | |
| Molecular Formula: C7H9BN6O4S | Mol. Weight: 284.0499 | logP: -2.448 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 153.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.16 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.8 nM |