Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM92360
Substrate
n/a
Meas. Tech.
Enzymatic Assay
IC50
1.6e+4± 6e+3 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:
BDBM92360
Synonyms:
NSC227186
Type:
Small organic molecule
Emp. Form.:
C35H37ClN2O11
Mol. Mass.:
697.128
SMILES:
CO[C@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C |r,wU:13.14,2.1,3.3,(8.79,2.81,;7.45,3.58,;6.12,2.81,;6.12,1.27,;7.45,.5,;7.45,-1.04,;6.12,-1.81,;8.79,-1.81,;9.26,-3.28,;10.8,-3.28,;11.28,-1.81,;12.74,-1.34,;10.03,-.91,;4.79,.5,;4.79,-1.04,;3.45,1.27,;2.57,.66,;1.24,1.43,;1.24,2.97,;-.1,3.74,;-1.43,2.97,;-2.76,3.74,;-2.76,5.28,;-4.1,2.97,;-5.43,3.74,;-6.76,2.97,;-6.76,1.43,;-8.1,3.74,;-8.1,5.28,;-9.43,6.05,;-10.77,5.28,;-12.1,6.05,;-10.77,3.74,;-12.1,2.97,;-13.43,3.74,;-14.77,2.97,;-16.1,3.74,;-14.77,1.43,;-9.43,2.97,;-4.1,1.43,;-5.43,.66,;-2.76,.66,;-1.43,1.43,;-.1,.66,;-.1,-.88,;3.45,2.81,;4.79,3.58,;4.79,5.12,;3.45,4.35,)|
Structure:
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