Ligand |
||
 | ||
| Ligand Name: N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | ||
| Canonical SMILES: OB(O)CNC(=O)c1c(C)onc1-c2ccccc2Cl | ||
| Standard InChI: InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17) | ||
| HET Code: 105 | PubChem: 2815 | |
| DrugBank: - | ChEMBL: CHEMBL324688 | |
| Molecular Formula: C12H12BClN2O4 | Mol. Weight: 294.05786 | logP: 1.04522 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 95.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.61 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 21000 nM |