Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50170727
Substrate
n/a
Meas. Tech.
ChEMBL_303807 (CHEMBL829028)
pH
7.5±n/a
Ki
2000±n/a nM
Comments
extracted
Citation
 Meiering, S; Inhoff, O; Mies, J; Vincek, A; Garcia, G; Kramer, B; Dormeyer, M; Krauth-Siegel, RL Inhibitors of Trypanosoma cruzi trypanothione reductase revealed by virtual screening and parallel synthesis. J Med Chem 48:4793-802 (2005) [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:
BDBM50170727
Synonyms:
4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)-diphenyl Ether | CHEMBL372259
Type:
Small organic molecule
Emp. Form.:
C42H38N4O5
Mol. Mass.:
678.7749
SMILES:
COc1cc(ccc1OCc1ccccc1)C(N)=Nc1ccc(Oc2ccc(cc2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)cc1 |w:30.32,18.20|
Structure:
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