| Reaction Details |
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 | Report a problem with these data |
| Target | Trypanothione reductase |
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| Ligand | BDBM28356 |
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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 | 11500±400 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_TRYCR |
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| Type: | Homodimer; oxidoreductase |
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| Mol. Mass.: | 53868.26 |
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| Organism: | Trypanosoma cruzi |
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| Description: | n/a |
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| Residue: | 492 |
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| Sequence: | MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVP
KKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEG
LEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSN
EAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELT
KQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNA
GVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHT
RVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHS
DGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVK
GEKMEKPSEASL
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| BDBM28356 |
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| BDBM28342 |
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| Name | BDBM28356 |
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| Synonyms: | (3R)-1-methyl-3-[(10R)-9-oxa-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl]piperidin-1-ium | ZINC04128838, 25 |
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| Type | Small organic molecule |
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| Emp. Form. | C20H24NOS |
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| Mol. Mass. | 326.475 |
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| SMILES | C[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc23)C1 |
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| Structure | 
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