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Target
Trypanothione reductase
Ligand
BDBM28348
Substrate
BDBM28342
Meas. Tech.
TryR Enzyme Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
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 Chem 52:1670-80 (2009) [PubMed]  Article 
Target
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:
MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKPSEASL
  
Inhibitor
Name:
BDBM28348
Synonyms:
(5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^{3,7}]decane-1,3-diium | ZINC00346140, 7
Type:
Small organic molecule
Emp. Form.:
C17H25BrN2
Mol. Mass.:
337.297
SMILES:
C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4|
Structure:
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Substrate
Name:
BDBM28342
Synonyms:
(2S)-2-amino-4-{[(4R,23R)-23-[(2S)-2-amino-4-formamidobutanoic acid]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosan-4-yl]carbamoyl}butanoic acid | Oxidized trypanothione | T(S)2 | TSST | Trypanothione disulfide
Type:
n/a
Emp. Form.:
C27H47N9O10S2
Mol. Mass.:
721.846
SMILES:
N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O
Structure:
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