Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM50108846
Substrate
n/a
Meas. Tech.
ChEMBL_51847 (CHEMBL664070)
Ki
1.4±n/a nM
Citation
 Huang, L; Lee, A; Ellman, JA Identification of potent and selective mechanism-based inhibitors of the cysteine protease cruzain using solid-phase parallel synthesis. J Med Chem 45:676-84 (2002) [PubMed]  Article 
Target
Name:
Cruzipain
Synonyms:
CYSP_TRYCR | Cruzain | Cruzaine | Major cysteine proteinase
Type:
Protein
Mol. Mass.:
49831.41
Organism:
Trypanosoma cruzi
Description:
P25779
Residue:
467
Sequence:
MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL
  
Inhibitor
Name:
BDBM50108846
Synonyms:
CHEMBL161038 | [1-(3-tert-Butylsulfanyl-2-oxo-1-phenethyl-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid pyridin-3-ylmethyl ester
Type:
Small organic molecule
Emp. Form.:
C31H37N3O4S
Mol. Mass.:
547.708
SMILES:
CC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Structure:
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