Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50170724
Substrate
n/a
Meas. Tech.
ChEMBL_303807 (CHEMBL829028)
pH
7.5±n/a
Ki
5000±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:
BDBM50170724
Synonyms:
1,8-Bis(4-benzyloxy-3-methoxybenzimidoylamino)octane | CHEMBL189096
Type:
Small organic molecule
Emp. Form.:
C38H46N4O4
Mol. Mass.:
622.7962
SMILES:
COc1cc(ccc1OCc1ccccc1)C(=N)NCCCCCCCCNC(=N)c1ccc(OCc2ccccc2)c(OC)c1
Structure:
Search PDB for entries with ligand similarity: