Ligand |
||
Ligand Name: methyl 4-[({[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB476 | PubChem: 11596451 | |
Synonym(s):
|
||
DrugBank: - | ChEMBL: CHEMBL210193 | |
Canonical SMILES: COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)cc1 | ||
Standard InChI: InChI=1S/C20H25N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-10,12H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1 | ||
Molecular Formula: C20H25N5O4 | Mol. Weight: 399.19064 | logP: 1.22988 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 5 | TPSA: 123.56 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Dipeptidyl peptidase 4 | P27487 (DPP4_HUMAN) | Homo sapiens (Human) | 2G63 | AAF | Ki : 6.7 nM | PDBBind | SHOW |
Dipeptidyl peptidase 4 | P27487 (DPP4_HUMAN) | Homo sapiens (Human) | 2G63 | AAF | Ki : 6.7 nM | BindingDB | SHOW |