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Target
Trypanothione reductase
Ligand
BDBM28359
Substrate
BDBM28342
Meas. Tech.
TryR Enzyme Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
45200±2800 nM
Citation
 Perez-Pineiro, R; Burgos, A; Jones, DC; Andrew, LC; Rodriguez, H; Suarez, M; Fairlamb, AH; Wishart, DS Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors. J Med Chem 52:1670-80 (2009) [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:
BDBM28359
Synonyms:
1-benzyl-4-[(E)-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]amino]-1-methylpiperidin-1-ium | ZINC05119716, 28
Type:
Small organic molecule
Emp. Form.:
C24H33N4O3
Mol. Mass.:
425.5433
SMILES:
C[N+]1(Cc2ccccc2)CCC(CC1)NC=C1C(=O)NC(=O)N(C2CCCCC2)C1=O |w:15.16,(11.28,-8.11,;12.82,-8.11,;12.05,-6.78,;12.82,-5.44,;12.05,-4.11,;12.82,-2.77,;14.36,-2.77,;15.13,-4.11,;14.36,-5.44,;12.82,-9.65,;14.15,-10.42,;15.49,-9.65,;15.49,-8.11,;14.15,-7.34,;16.82,-10.42,;16.82,-11.96,;18.15,-12.73,;19.49,-11.96,;19.49,-10.42,;20.82,-12.73,;20.82,-14.27,;22.15,-15.04,;19.49,-15.04,;19.49,-16.58,;18.15,-17.35,;18.15,-18.89,;19.49,-19.66,;20.82,-18.89,;20.82,-17.35,;18.15,-14.27,;16.82,-15.04,)|
Structure:
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Substrate
Name:
BDBM28342
Synonyms:
(2S)-2-amino-4-{[(4R,23R)-23-[(2S)-2-amino-4-formamidobutanoic acid]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosan-4-yl]carbamoyl}butanoic acid | Oxidized trypanothione | T(S)2 | TSST | Trypanothione disulfide
Type:
n/a
Emp. Form.:
C27H47N9O10S2
Mol. Mass.:
721.846
SMILES:
N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O
Structure:
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