Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50170722
Substrate
n/a
Meas. Tech.
ChEMBL_303807 (CHEMBL829028)
pH
7.5±n/a
Ki
6200±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:
BDBM50170722
Synonyms:
4-[2-(4-Nitro-phenyl)-2-oxo-acetylamino]-piperidine-4-carboxylic acid [2-(2-naphthalen-1-yl-acetylamino)-ethyl]-amide | CHEMBL435289
Type:
Small organic molecule
Emp. Form.:
C28H29N5O6
Mol. Mass.:
531.5598
SMILES:
[O-][N+](=O)c1ccc(cc1)C(=O)C(=O)NC1(CCNCC1)C(=O)NCCNC(=O)Cc1cccc2ccccc12
Structure:
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