Ligand |
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| Ligand Name: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one | ||
| Canonical SMILES: c1cccnc1-c2oc(nn2)C(=O)CCCCCCc3ccccc3 | ||
| Standard InChI: InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2 | ||
| HET Code: JG2 | PubChem: 11484453 | |
| DrugBank: - | ChEMBL: CHEMBL178398 | |
| Molecular Formula: C20H21N3O2 | Mol. Weight: 335.1634 | logP: 4.5075 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 68.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 11.29 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.29 nM |