Ligand |
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| Ligand Name: Saxagliptin | ||
| Canonical SMILES: N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 | ||
| Standard InChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 | ||
| HET Code: BJM | PubChem: 11243969 | |
| DrugBank: DB06335 | ChEMBL: CHEMBL385517 | |
| Molecular Formula: C18H25N3O2 | Mol. Weight: 315.19467 | logP: 1.15798 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 90.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | A | 21.32 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 5 nM |
| BindingDB | Ki : 0.6 nM |