Reaction Details |
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Target | Trypanothione reductase |
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Ligand | BDBM28341 |
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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 | 31900±1400 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 |
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: | MSKIFDLVVIGAGSGGLEAGWNAATLYKKRVAVIDVQTHHGPPHYAALGGTCVNVGCVPK
KLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGL
DFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGVEHCISSNE
AFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTK
QLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVG
VKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHT
RVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHS
DGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYLK
GEKMETLPESSL
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BDBM28341 |
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BDBM28342 |
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Name | BDBM28341 |
Synonyms: | (9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxopropyl]-decahydropyrido[1,2-a]piperazine-5,2-diium | ZINC04427277, 1 |
Type | Small organic molecule |
Emp. Form. | C23H28ClN3OS |
Mol. Mass. | 430.005 |
SMILES | [H][C@]12CCCC[NH+]1CC[NH+](CCC(=O)N1c3ccccc3Sc3ccc(Cl)cc13)C2 |
Structure |
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