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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypanothione reductase | ||
| Ligand | BDBM28346 | ||
| Substrate/Competitor | BDBM28342 | ||
| Meas. Tech. | TryR Enzyme Inhibition Assay | ||
| pH | 7.5±n/a | ||
| Temperature | 295.15±n/a K | ||
| IC50 | 29100±1100 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, Inhibition_Run data, Solution Info, Assay Method | ||
| Trypanothione reductase | |||
| 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: |
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| BDBM28346 | |||
| BDBM28342 | |||
| Name | BDBM28346 | ||
| Synonyms: | 1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]-4-ethylpiperazine-1,4-diium | ZINC00702046, 5 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C20H25ClN2S | ||
| Mol. Mass. | 360.943 | ||
| SMILES | CC[NH+]1CC[NH+](CC1)[C@H]1Cc2ccccc2Sc2ccc(Cl)cc12 |wU:8.8,(17.65,-5.9,;19.18,-6.02,;19.85,-7.41,;19.73,-8.94,;21.01,-9.81,;22.39,-9.14,;22.51,-7.61,;21.24,-6.74,;23.06,-10.53,;24.6,-10.53,;25.56,-11.73,;27.09,-11.24,;28.27,-12.32,;27.92,-13.88,;26.38,-14.34,;25.22,-13.23,;23.83,-13.9,;22.45,-13.23,;21.29,-14.34,;19.75,-13.88,;19.39,-12.32,;17.92,-11.86,;20.58,-11.24,;22.1,-11.73,)| | ||
| Structure | 
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