Ligand |
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| Ligand Name: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid | ||
| Canonical SMILES: OB(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)-c1nnn[nH]1)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18) | ||
| HET Code: A0Y | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H10BF3N5O7PS | Mol. Weight: 431.00836 | logP: -0.7072 |
| 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 | 16.19 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.45 nM |