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Target
Trypanothione reductase
Ligand
BDBM50335539
Substrate
n/a
Meas. Tech.
ChEMBL_710644 (CHEMBL1654421)
IC50
52000±n/a nM
Citation
 Holloway, GA; Charman, WN; Fairlamb, AH; Brun, R; Kaiser, M; Kostewicz, E; Novello, PM; Parisot, JP; Richardson, J; Street, IP; Watson, KG; Baell, JB Trypanothione reductase high-throughput screening campaign identifies novel classes of inhibitors with antiparasitic activity. Antimicrob Agents Chemother 53:2824-33 (2009) [PubMed]  Article 
Target
Name:
Trypanothione reductase
Synonyms:
N(1),N(8)-bis(glutathionyl)spermidine reductase | TPR | TR | TYTR_TRYCR
Type:
Homodimer; oxidoreductase
Mol. Mass.:
53868.26
Organism:
Trypanosoma cruzi
Description:
n/a
Residue:
492
Sequence:
MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKPSEASL
  
Inhibitor
Name:
BDBM50335539
Synonyms:
3-cyanoquinuclidin-3-yl acetate | CHEMBL1652416
Type:
Small organic molecule
Emp. Form.:
C10H14N2O2
Mol. Mass.:
194.2304
SMILES:
CC(=O)OC1(CN2CCC1CC2)C#N |(20.62,1.66,;19.29,.89,;19.28,-.65,;17.96,1.67,;16.62,.9,;16.62,-.64,;15.29,-1.4,;13.96,-.64,;13.96,.9,;15.29,1.68,;16.05,.35,;14.55,-.05,;16.61,2.44,;16.59,3.98,)|
Structure:
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