Ligand
Ligand Name:   3-tert-butyl-4-{[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy}benzoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB482 PubChem:   11292489
Synonym(s):  
  •   2-cyanopyrrolidine 21ac
  • chembl382003
  • schembl5371463
  • bdbm11096
  • 3-tert-butyl-4-{[(2r,5s)-5-{[(2s)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}benzoic acid
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL382003
Canonical SMILES:   CC(C)(C)c1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O
Standard InChI:   InChI=1S/C22H29N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,13H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1
Molecular Formula:   C22H29N3O4 Mol. Weight:   399.21582 logP:   2.69628
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) 2G5P ADF Ki : 3.8 nM PDBBind SHOW
Dipeptidyl peptidase 4 P27487 (DPP4_HUMAN) Homo sapiens (Human) 2G5P ADF Ki : 3.8 nM BindingDB SHOW