Ligand |
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| Ligand Name: 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid | ||
| Canonical SMILES: OC(=O)c1cccc(n1)-c1cnc(o1)C(=O)CCc1ccc(cc1)-c1ccccc1 | ||
| Standard InChI: InChI=1S/C24H18N2O4/c27-21(14-11-16-9-12-18(13-10-16)17-5-2-1-3-6-17)23-25-15-22(30-23)19-7-4-8-20(26-19)24(28)29/h1-10,12-13,15H,11,14H2,(H,28,29) | ||
| HET Code: F27 | PubChem: 24799115 | |
| DrugBank: - | ChEMBL: CHEMBL260747 | |
| Molecular Formula: C24H18N2O4 | Mol. Weight: 398.12665 | logP: 4.9173 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 93.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 11.14 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 22 nM |
| BindingDB | Ki : 22 nM , IC50 : 6 nM |
| Binding MOAD | Ki : 22 nM |