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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypanothione reductase | ||
| Ligand | BDBM28359 | ||
| Substrate/Competitor | BDBM28342 | ||
| Meas. Tech. | TryR Enzyme Inhibition Assay | ||
| 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 Chem52:1670-80 (2009) [PubMed] Article | ||
| More Info.: | Get all data from this article, Solution Info, Assay Method | ||
| Trypanothione reductase | |||
| 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: |
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| BDBM28359 | |||
| BDBM28342 | |||
| 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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