Ligand |
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| Ligand Name: saxagliptin M2 | ||
| Canonical SMILES: N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)[C@]12C[C@H]3C[C@](O)(C[C@](O)(C3)C1)C2 | ||
| Standard InChI: InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1 | ||
| HET Code: C8S | PubChem: 11751172 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H25N3O3 | Mol. Weight: 331.1896 | logP: 0.27288 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 110.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | A | 18.81 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3.1 nM |