Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM28349
Substrate
BDBM28342
Meas. Tech.
TryR Enzyme Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
56300±6900 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:
BDBM28349
Synonyms:
N-methyl-N-({[2-(phenylsulfanyl)phenyl]carbamoyl}methyl)cyclohexanaminium | ZINC06638999, 10
Type:
Small organic molecule
Emp. Form.:
C21H27N2OS
Mol. Mass.:
355.516
SMILES:
C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
Structure:
Search PDB for entries with ligand similarity:
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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