Ligand
Ligand Name:   tert-Butyl ((1-((3S,5S)-5-((S)-2-Cyanopyrrolidine-1-carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)carbamate
Ligand Type:   non-polymer
Ligand ID:   COVPDB990 PubChem:   71457236
Synonym(s):  
  •   chembl2178959
  • bdbm50399717
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL2178959
Canonical SMILES:   CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C2)C(=O)CCCc4ccccc4
Standard InChI:   InChI=1S/C28H37N7O4/c1-28(2,3)39-27(38)30-17-21-18-35(32-31-21)23-15-24(26(37)33-14-8-12-22(33)16-29)34(19-23)25(36)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,18,22-24H,7-8,11-15,17,19H2,1-3H3,(H,30,38)/t22-,23-,24-/m0/s1
Molecular Formula:   C28H37N7O4 Mol. Weight:   535.2907 logP:   2.98228
HBD:   1 HBA:   8
#Rotatable Bonds:   8 TPSA:   133.45

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Prolyl endopeptidase P23687 (PPCE_PIG) Sus scrofa (Pig) 4BCC JKT IC50 : 9 nM PDBBind SHOW