Ligand
Ligand Name:   IC-1
Ligand Type:   non-polymer
Ligand ID:   COVPDB148 PubChem:   10387875
Synonym(s):  
  •   schembl5964443
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](C(C)(C)C)N2C(=O)CCCc3ccccc3
Standard InChI:   InChI=1S/C25H36N2O4/c1-25(2,3)22-15-14-20(24(31)26-16-8-12-19(26)21(29)17-28)27(22)23(30)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-20,22,28H,7-8,11-17H2,1-3H3/t19-,20-,22+/m0/s1
Molecular Formula:   C25H36N2O4 Mol. Weight:   428.26752 logP:   2.9674
HBD:   1 HBA:   4
#Rotatable Bonds:   7 TPSA:   77.92

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) 4AMY 2P2 Ki : 0.015 nM PDBBind SHOW