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Target
Trypanothione reductase
Ligand
BDBM50091157
Substrate
n/a
Meas. Tech.
ChEMBL_211806 (CHEMBL811878)
Ki
1230±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:
BDBM50091157
Synonyms:
(2-Adamantan-1-yl-2-oxo-ethyl)-[3-(2-chloro-phenothiazin-10-yl)-propyl]-dimethyl-ammonium (OFK010) | CHEMBL106074
Type:
Small organic molecule
Emp. Form.:
C29H36ClN2OS
Mol. Mass.:
496.126
SMILES:
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)CC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:27:28:32:25.26.31,THB:27:26:32:33.28.29,29:28:25:32.30.31,29:30:25:33.28.27|
Structure:
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