Ligand |
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| Ligand Name: 7-phenyl-1-[4-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one | ||
| Canonical SMILES: c1cccnc1-c2coc(n2)C(=O)CCCCCCc3ccccc3 | ||
| Standard InChI: InChI=1S/C21H22N2O2/c24-20(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-19(16-25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2 | ||
| HET Code: S99 | PubChem: 44554611 | |
| DrugBank: - | ChEMBL: CHEMBL461541 | |
| Molecular Formula: C21H22N2O2 | Mol. Weight: 334.16812 | logP: 5.1125 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 55.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 10.84 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1.9 nM |