Ligand |
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| Ligand Name: (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one | ||
| Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o1)-c2ccccn2 | ||
| Standard InChI: InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9- | ||
| HET Code: K84 | PubChem: 44389973 | |
| DrugBank: - | ChEMBL: CHEMBL178563 | |
| Molecular Formula: C25H37N3O2 | Mol. Weight: 411.28857 | logP: 7.3518 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 17 | TPSA: 68.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 11.33 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 3 nM |
| BindingDB | IC50 : 4 nM , Ki : 3 nM |