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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypanothione reductase | ||
| Ligand | BDBM28347 | ||
| Substrate/Competitor | BDBM28342 | ||
| Meas. Tech. | TryR Enzyme Inhibition Assay | ||
| pH | 7.5±n/a | ||
| Temperature | 295.15±n/a K | ||
| IC50 | 54300±4800 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_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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| BDBM28347 | |||
| BDBM28342 | |||
| Name | BDBM28347 | ||
| Synonyms: | 3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2.2]octan-1-ium | Mequitazine | ZINC01567421, 6 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C20H23N2S | ||
| Mol. Mass. | 323.474 | ||
| SMILES | C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)| | ||
| Structure | 
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