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Literature summary extracted from

  • Perez-Pineiro, R.; Burgos, A.; Jones, D.C.; Andrew, L.C.; Rodriguez, H.; Suarez, M.; Fairlamb, A.H.; Wishart, D.S.
    Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors (2009), J. Med. Chem., 52, 1670-1680.
    View publication on PubMedView publication on EuropePMC

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.8.1.12 (3'R,4'R)-3'-carbamoyl-1'-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-1,4'-bipiperidinium ZINC01063940 Trypanosoma brucei
1.8.1.12 (3'R,4'R)-3'-carbamoyl-1'-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-1,4'-bipiperidinium ZINC01063940 Trypanosoma cruzi
1.8.1.12 1-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-4-phenylpiperazin-1-ium ZINC05829158 Trypanosoma brucei
1.8.1.12 1-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-4-phenylpiperazin-1-ium ZINC05829158 Trypanosoma cruzi
1.8.1.12 1-(3-bromobenzyl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane ZINC00346140 Trypanosoma brucei
1.8.1.12 1-(3-bromobenzyl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane ZINC00346140 Trypanosoma cruzi
1.8.1.12 1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phenyl]pyrrolidine-3-carboxamide ZINC1064012 Trypanosoma brucei
1.8.1.12 1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phenyl]pyrrolidine-3-carboxamide ZINC1064012 Trypanosoma cruzi
1.8.1.12 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-ethylpiperazinediium ZINC00702046 Trypanosoma brucei
1.8.1.12 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-ethylpiperazinediium ZINC00702046 Trypanosoma cruzi
1.8.1.12 1-benzyl-4-[[(1E)-(1-cyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)methylidene]amino]-1-methylpiperidinium ZINC05119716 Trypanosoma brucei
1.8.1.12 1-benzyl-4-[[(1E)-(1-cyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)methylidene]amino]-1-methylpiperidinium ZINC05119716 Trypanosoma cruzi
1.8.1.12 1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]azepanium ZINC04866531 Trypanosoma brucei
1.8.1.12 1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]azepanium ZINC04866531 Trypanosoma cruzi
1.8.1.12 12-chloro-1,1-dimethyl-1,2,3,4,4a,13b-hexahydrodibenzo[2,3:6,7]thiepino[4,5-b]pyridin-1-ium ZINC00347698 Trypanosoma brucei
1.8.1.12 12-chloro-1,1-dimethyl-1,2,3,4,4a,13b-hexahydrodibenzo[2,3:6,7]thiepino[4,5-b]pyridin-1-ium ZINC00347698 Trypanosoma cruzi
1.8.1.12 2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide ZINC03307332 Trypanosoma brucei
1.8.1.12 2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide ZINC03307332 Trypanosoma cruzi
1.8.1.12 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide ZINC2628155 Trypanosoma brucei
1.8.1.12 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide ZINC2628155 Trypanosoma cruzi
1.8.1.12 2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxopropyl]octahydro-2H-pyrido[1,2-a]pyrazinediium ZINC04427277 Trypanosoma brucei
1.8.1.12 2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxopropyl]octahydro-2H-pyrido[1,2-a]pyrazinediium ZINC04427277 Trypanosoma cruzi
1.8.1.12 3-((10H-phenothiazin-10-yl)methyl)-1-azoniabicyclo[2.2.2]octane
-
 Trypanosoma brucei
1.8.1.12 3-((10H-phenothiazin-10-yl)methyl)-1-azoniabicyclo[2.2.2]octane
-
 Trypanosoma cruzi
1.8.1.12 3-(11H-dibenzo[b,e][1,4]dithiepin-11-yl)-N,N-dimethylpropan-1-aminium ZINC00347760 Trypanosoma brucei
1.8.1.12 3-(11H-dibenzo[b,e][1,4]dithiepin-11-yl)-N,N-dimethylpropan-1-aminium ZINC00347760 Trypanosoma cruzi
1.8.1.12 3-(11H-dibenzo[b,e][1,4]oxathiepin-11-ylmethyl)-1-methylpiperidinium ZINC04128838 Trypanosoma brucei
1.8.1.12 3-(11H-dibenzo[b,e][1,4]oxathiepin-11-ylmethyl)-1-methylpiperidinium ZINC04128838 Trypanosoma cruzi
1.8.1.12 4-[6-[(3-chlorophenyl)carbamoyl]-4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-1-methylpiperazin-1-ium ZINC02240886 Trypanosoma brucei
1.8.1.12 4-[6-[(3-chlorophenyl)carbamoyl]-4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-1-methylpiperazin-1-ium ZINC02240886 Trypanosoma cruzi
1.8.1.12 6-(naphthalen-2-ylamino)-6-oxohexane-1,5-diaminium ZINC01736882 Trypanosoma brucei
1.8.1.12 6-(naphthalen-2-ylamino)-6-oxohexane-1,5-diaminium ZINC01736882 Trypanosoma cruzi
1.8.1.12 N-methyl-N-(2-oxo-2-(2-(phenylthio)phenylamino)ethyl)cyclohexanaminium
-
 Trypanosoma brucei
1.8.1.12 N-methyl-N-(2-oxo-2-(2-(phenylthio)phenylamino)ethyl)cyclohexanaminium
-
 Trypanosoma cruzi
1.8.1.12 N-[2-(phenylsulfanyl)phenyl]-2-[(phenylsulfonyl)amino]propanamide ZINC00667609 Trypanosoma brucei
1.8.1.12 N-[2-(phenylsulfanyl)phenyl]-2-[(phenylsulfonyl)amino]propanamide ZINC00667609 Trypanosoma cruzi
1.8.1.12 N-[2-[(4-chlorophenyl)sulfanyl]phenyl]-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide ZINC02647011 Trypanosoma brucei
1.8.1.12 N-[2-[(4-chlorophenyl)sulfanyl]phenyl]-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide ZINC02647011 Trypanosoma cruzi

Organism

EC Number Organism UniProt Comment Textmining
1.8.1.12 Trypanosoma brucei P39051
-
-
1.8.1.12 Trypanosoma cruzi P28593
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
1.8.1.12 trypanothione disulfide + NADPH + H+
-
 Trypanosoma brucei trypanothione + NADP+
-
 ir
1.8.1.12 trypanothione disulfide + NADPH + H+
-
 Trypanosoma cruzi trypanothione + NADP+
-
 ir

Synonyms

EC Number Synonyms Comment Organism
1.8.1.12 trypanothione reductase
-
 Trypanosoma brucei
1.8.1.12 trypanothione reductase
-
 Trypanosoma cruzi
1.8.1.12 TryR
-
 Trypanosoma brucei
1.8.1.12 TryR
-
 Trypanosoma cruzi

Cofactor

EC Number Cofactor Comment Organism Structure
1.8.1.12 FAD
-
 Trypanosoma brucei
1.8.1.12 FAD
-
 Trypanosoma cruzi
1.8.1.12 NADPH
-
 Trypanosoma brucei
1.8.1.12 NADPH
-
 Trypanosoma cruzi

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.8.1.12 0.0115
-
-
 Trypanosoma cruzi 3-(11H-dibenzo[b,e][1,4]oxathiepin-11-ylmethyl)-1-methylpiperidinium
1.8.1.12 0.0146
-
-
 Trypanosoma brucei 3-(11H-dibenzo[b,e][1,4]oxathiepin-11-ylmethyl)-1-methylpiperidinium
1.8.1.12 0.0291
-
-
 Trypanosoma cruzi 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-ethylpiperazinediium
1.8.1.12 0.0319
-
-
 Trypanosoma brucei 2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxopropyl]octahydro-2H-pyrido[1,2-a]pyrazinediium
1.8.1.12 0.0354
-
-
 Trypanosoma cruzi 2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxopropyl]octahydro-2H-pyrido[1,2-a]pyrazinediium
1.8.1.12 0.036
-
-
 Trypanosoma brucei 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-ethylpiperazinediium
1.8.1.12 0.0367
-
-
 Trypanosoma cruzi 3-(11H-dibenzo[b,e][1,4]dithiepin-11-yl)-N,N-dimethylpropan-1-aminium
1.8.1.12 0.0373
-
-
 Trypanosoma brucei 3-(11H-dibenzo[b,e][1,4]dithiepin-11-yl)-N,N-dimethylpropan-1-aminium
1.8.1.12 0.0452
-
-
 Trypanosoma cruzi 1-benzyl-4-[[(1E)-(1-cyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)methylidene]amino]-1-methylpiperidinium
1.8.1.12 0.0587
-
-
 Trypanosoma brucei 12-chloro-1,1-dimethyl-1,2,3,4,4a,13b-hexahydrodibenzo[2,3:6,7]thiepino[4,5-b]pyridin-1-ium
1.8.1.12 0.0753
-
-
 Trypanosoma cruzi 12-chloro-1,1-dimethyl-1,2,3,4,4a,13b-hexahydrodibenzo[2,3:6,7]thiepino[4,5-b]pyridin-1-ium
1.8.1.12 0.0787
-
-
 Trypanosoma cruzi 1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]azepanium
1.8.1.12 0.0844
-
-
 Trypanosoma cruzi 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 1-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-4-phenylpiperazin-1-ium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 1-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-4-phenylpiperazin-1-ium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei (3'R,4'R)-3'-carbamoyl-1'-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-1,4'-bipiperidinium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi (3'R,4'R)-3'-carbamoyl-1'-(2-oxo-2-[[2-(phenylsulfanyl)phenyl]amino]ethyl)-1,4'-bipiperidinium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]azepanium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 1-(3-bromobenzyl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 1-(3-bromobenzyl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei N-[2-[(4-chlorophenyl)sulfanyl]phenyl]-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi N-[2-[(4-chlorophenyl)sulfanyl]phenyl]-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 6-(naphthalen-2-ylamino)-6-oxohexane-1,5-diaminium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 6-(naphthalen-2-ylamino)-6-oxohexane-1,5-diaminium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phenyl]pyrrolidine-3-carboxamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phenyl]pyrrolidine-3-carboxamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-[2-(phenylsulfanyl)phenyl]acetamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei N-[2-(phenylsulfanyl)phenyl]-2-[(phenylsulfonyl)amino]propanamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi N-[2-(phenylsulfanyl)phenyl]-2-[(phenylsulfonyl)amino]propanamide
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 1-benzyl-4-[[(1E)-(1-cyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)methylidene]amino]-1-methylpiperidinium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma brucei 4-[6-[(3-chlorophenyl)carbamoyl]-4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-1-methylpiperazin-1-ium
1.8.1.12 0.1
-
 IC50 above 0.1 mM Trypanosoma cruzi 4-[6-[(3-chlorophenyl)carbamoyl]-4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-1-methylpiperazin-1-ium