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):  
  •   2-cyanopyrrolidine 24b
  • chembl210193
  • bdbm11071
  • methyl 4-[({[(2r,5s)-5-{[(2s)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
show 3 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