Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM53245
Substrate
n/a
Meas. Tech.
Enzymatic Assay
IC50
6.3e+4± 2.0e+4 nM
Citation
 Rogers, KE; Keränen, H; Durrant, JD; Ratnam, J; Doak, A; Arkin, MR; McCammon, JA Novel Cruzain Inhibitors for the Treatment of Chagas' Disease. Chem Biol Drug Des 80:398-405 (2012) [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:
BDBM53245
Synonyms:
4-[(1-methyl-6-nitro-4-quinolinylidene)amino]-N-[4-[(1-methyl-4-pyridinylidene)amino]phenyl]benzamide | 4-[(1-methyl-6-nitro-4-quinolylidene)amino]-N-[4-[(1-methyl-4-pyridylidene)amino]phenyl]benzamide | 4-[(1-methyl-6-nitro-quinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide | 4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide | Benzamide, 4-[(1-methyl-6-nitro-4(1H)-quinolinylidene)amino]-N-[4-[(1-methyl- 4(1H)-pyridinylidene)amino]phenyl]- | MLS000756593 | NSC67436 | SMR000528812 | cid_319089
Type:
Small organic molecule
Emp. Form.:
C29H24N6O3
Mol. Mass.:
504.5393
SMILES:
Cn1ccc(cc1)=Nc1ccc(NC(=O)c2ccc([N-]c3cc[n+](C)c4ccc(cc34)[N+]([O-])=O)cc2)cc1 |(4.41,-10.01,;4.41,-8.47,;5.75,-7.7,;5.75,-6.16,;4.41,-5.39,;3.08,-6.16,;3.08,-7.7,;4.41,-3.85,;5.75,-3.08,;5.75,-1.54,;7.08,-.77,;8.41,-1.54,;9.75,-.77,;9.75,.77,;8.41,1.54,;11.08,1.54,;11.08,3.08,;12.42,3.85,;13.75,3.08,;15.08,3.85,;15.08,5.39,;13.75,6.16,;13.75,7.7,;15.08,8.47,;15.08,10.01,;16.42,7.7,;17.79,8.52,;19.19,7.73,;19.19,6.13,;17.79,5.34,;16.42,6.16,;20.52,5.35,;21.86,6.12,;20.51,3.81,;13.75,1.54,;12.42,.77,;8.41,-3.08,;7.08,-3.85,)|
Structure:
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