Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM50502840
Substrate
n/a
Meas. Tech.
ChEMBL_1809002 (CHEMBL4308361)
Ki
168±n/a nM
Citation
 Gomes, JC; Cianni, L; Ribeiro, J; Dos Reis Rocho, F; da Costa Martins Silva, S; Batista, PHJ; Moraes, CB; Franco, CH; Freitas-Junior, LHG; Kenny, PW; Leitão, A; Burtoloso, ACB; de Vita, D; Montanari, CA Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement. Bioorg Med Chem 27:0 (2019) [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:
BDBM50502840
Synonyms:
CHEMBL4439367
Type:
Small organic molecule
Emp. Form.:
C19H16ClF3N2O2
Mol. Mass.:
396.791
SMILES:
OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1cccc(Cl)c1)C(F)(F)F |r|
Structure:
Search PDB for entries with ligand similarity: