Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50091158
Substrate
n/a
Meas. Tech.
ChEMBL_211806 (CHEMBL811878)
Ki
470±n/a nM
Citation
 Khan, MO; Austin, SE; Chan, C; Yin, H; Marks, D; Vaghjiani, SN; Kendrick, H; Yardley, V; Croft, SL; Douglas, KT Use of an additional hydrophobic binding site, the Z site, in the rational drug design of a new class of stronger trypanothione reductase inhibitor, quaternary alkylammonium phenothiazines. J Med Chem 43:3148-56 (2000) [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:
BDBM50091158
Synonyms:
CHEMBL322826 | [3-(2-Chloro-phenothiazin-10-yl)-propyl]-(3,4-dimethyl-benzyl)-dimethyl-ammonium (OFK011)
Type:
Small organic molecule
Emp. Form.:
C26H30ClN2S
Mol. Mass.:
438.047
SMILES:
Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc1C
Structure:
Search PDB for entries with ligand similarity: