Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM28344
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:
BDBM28344
Synonyms:
4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}methyl)-4-(piperidin-1-ium-1-yl)piperidin-1-ium | ZINC01063940, 3
Type:
Small organic molecule
Emp. Form.:
C25H34N4O2S
Mol. Mass.:
454.627
SMILES:
NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1 |(16,-3.68,;17.33,-2.91,;16.56,-1.57,;18.66,-3.68,;20,-4.45,;20,-5.99,;18.66,-6.76,;17.89,-8.09,;18.66,-9.42,;20.2,-9.42,;17.89,-10.76,;18.66,-12.09,;20.2,-12.09,;20.97,-13.42,;20.2,-14.76,;18.66,-14.76,;17.89,-13.42,;16.35,-13.42,;15.58,-14.76,;16.35,-16.09,;15.58,-17.43,;14.04,-17.43,;13.27,-16.09,;14.04,-14.76,;17.33,-5.99,;17.33,-4.45,;19.43,-2.34,;19.43,-.8,;20.77,-.03,;22.1,-.8,;22.1,-2.34,;20.77,-3.11,)|
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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