Ligand |
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| Ligand Name: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid | ||
| Canonical SMILES: OB(CNS(=O)(=O)c1ccc(cc1)-c1nnn[nH]1)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14) | ||
| HET Code: A1M | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H11BN5O7PS | Mol. Weight: 363.021 | logP: -1.726 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 187.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.96 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 38 nM |