Ligand
Ligand Name:   4-chloro-3-{[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy}benzoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB480 PubChem:   11406276
Synonym(s):  
  •   2-cyanopyrrolidine 21ag
  • chembl378867
  • schembl5384313
  • bdbm11100
  • 4-chloro-3-{[(2r,5s)-5-{[(2s)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}benzoic acid
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL378867
Canonical SMILES:   OC(=O)c1ccc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1
Standard InChI:   InChI=1S/C18H20ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
Molecular Formula:   C18H20ClN3O4 Mol. Weight:   377.11423 logP:   2.05218
HBD:   2 HBA:   5
#Rotatable Bonds:   5 TPSA:   102.66

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) 2G5T ACF Ki : 0.82 nM PDBBind SHOW
Dipeptidyl peptidase 4 P27487 (DPP4_HUMAN) Homo sapiens (Human) 2G5T ACF Ki : 0.82 nM BindingDB SHOW