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Target
Trypanothione reductase
Ligand
BDBM28350
Substrate
BDBM28342
Meas. Tech.
TryR Enzyme Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
>100000±n/a 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_TRYBB | Trypanothione Reductase (TryR)
Type:
Homodimer; oxidoreductase
Mol. Mass.:
53285.53
Organism:
Trypanosoma brucei brucei
Description:
n/a
Residue:
492
Sequence:
MSKIFDLVVIGAGSGGLEAGWNAATLYKKRVAVIDVQTHHGPPHYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGVEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYLKGEKMETLPESSL
  
Inhibitor
Name:
BDBM28350
Synonyms:
2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-{2-[(4-chlorophenyl)sulfanyl]phenyl}acetamide | ZINC02647011, 12
Type:
Small organic molecule
Emp. Form.:
C22H19ClN2O3S
Mol. Mass.:
426.916
SMILES:
[H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3|
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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