Ligand |
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| Ligand Name: 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid | ||
| Canonical SMILES: OB(Cn1cc(nn1)C(O)=O)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14) | ||
| HET Code: A0V | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H7BN3O7P | Mol. Weight: 251.01146 | logP: -1.8947 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 155.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | B | 14.25 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 6110 nM |