Ki Summary

Reaction Details

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Target

Trypanothione reductase

Ligand

BDBM28344

Substrate/Competitor

BDBM28342

Meas. Tech.

TryR Enzyme Inhibition Assay

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 Chem52:1670-80 (2009) [PubMed] Article

More Info.:

Get all data from this article, Inhibition_Run data, Solution Info, Assay Method

Trypanothione reductase

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

BDBM28344

BDBM28342

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