| Reaction Details |
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 | Report a problem with these data |
| Target | Trypanothione reductase |
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| Ligand | BDBM28350 |
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| Substrate/Competitor | BDBM28342 |
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| Meas. Tech. | TryR Enzyme Inhibition Assay |
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| pH | 7.5±n/a |
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| Temperature | 295.15±n/a K |
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| IC50 | >100000±n/a nM |
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| 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 Chem52:1670-80 (2009) [PubMed] Article |
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| More Info.: | Get all data from this article, Inhibition_Run data, Solution Info, Assay Method |
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| Trypanothione reductase |
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| Name: | Trypanothione reductase |
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| Synonyms: | N(1),N(8)-bis(glutathionyl)spermidine reductase | TPR | TR | TYTR_TRYBB | Trypanothione Reductase (TryR) |
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| Type: | Homodimer; oxidoreductase |
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| Mol. Mass.: | 53285.53 |
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| Organism: | Trypanosoma brucei brucei |
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| Description: | n/a |
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| Residue: | 492 |
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| Sequence: | MSKIFDLVVIGAGSGGLEAGWNAATLYKKRVAVIDVQTHHGPPHYAALGGTCVNVGCVPK
KLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGL
DFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGVEHCISSNE
AFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTK
QLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVG
VKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHT
RVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHS
DGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYLK
GEKMETLPESSL
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| BDBM28350 |
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| BDBM28342 |
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| Name | BDBM28350 |
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| 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 |
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| Type | Small organic molecule |
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| Emp. Form. | C22H19ClN2O3S |
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| Mol. Mass. | 426.916 |
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| SMILES | [H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3| |
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| Structure | 
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