Ligand |
||
 | ||
| Ligand Name: vildagliptin | ||
| Canonical SMILES: OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N | ||
| Standard InChI: InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 | ||
| HET Code: LF7 | PubChem: 6918537 | |
| DrugBank: DB04876 | ChEMBL: CHEMBL142703 | |
| Molecular Formula: C17H25N3O2 | Mol. Weight: 303.19467 | logP: 1.17428 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 76.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | A | 19.59 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 29.2 nM |
| BindingDB | IC50 : 80.1 nM , IC50 : 3.5 nM |