Reaction Details |
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Target | Trypanothione reductase |
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Ligand | BDBM28343 |
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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 | >100000±n/a 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_TRYCR |
Type: | Homodimer; oxidoreductase |
Mol. Mass.: | 53868.26 |
Organism: | Trypanosoma cruzi |
Description: | n/a |
Residue: | 492 |
Sequence: | MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVP
KKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEG
LEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSN
EAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELT
KQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNA
GVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHT
RVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHS
DGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVK
GEKMEKPSEASL
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BDBM28343 |
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BDBM28342 |
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Name | BDBM28343 |
Synonyms: | 4-phenyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}methyl)piperazin-1-ium | ZINC05829158, 2 |
Type | Small organic molecule |
Emp. Form. | C24H26N3OS |
Mol. Mass. | 404.547 |
SMILES | O=C(C[NH+]1CCN(CC1)c1ccccc1)Nc1ccccc1Sc1ccccc1 |
Structure |
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