Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM50126137
Substrate
n/a
Meas. Tech.
ChEMBL_1523287 (CHEMBL3629994)
IC50
25±n/a nM
Citation
 Neitz, RJ; Bryant, C; Chen, S; Gut, J; Caselli, EH; Ponce, S; Chowdhury, S; Xu, H; Arkin, MR; Ellman, JA; Renslo, AR Tetrafluorophenoxymethyl ketone cruzain inhibitors with improved pharmacokinetic properties as therapeutic leads for Chagas' disease. Bioorg Med Chem Lett 25:4834-7 (2015) [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:
BDBM50126137
Synonyms:
CHEMBL3628939
Type:
Small organic molecule
Emp. Form.:
C29H31F4N5O4S2
Mol. Mass.:
653.711
SMILES:
C[C@](NCc1ccc2ncsc2c1)(C1CCCC1)c1cn(nn1)C(CCS(C)(=O)=O)C(=O)COc1c(F)c(F)cc(F)c1F |r|
Structure:
Search PDB for entries with ligand similarity: