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Literature summary for 1.8.1.12 extracted from

  • Revuelto, A.; Ruiz-Santaquiteria, M.; de Lucio, H.; Gamo, A.; Carriles, A.A.; Gutierrez, K.J.; Sanchez-Murcia, P.A.; Hermoso, J.A.; Gago, F.; Camarasa, M.J.; Jimenez-Ruiz, A.; Velazquez, S.
    Pyrrolopyrimidine vs imidazole-phenyl-thiazole scaffolds in nonpeptidic dimerization inhibitors of Leishmania infantum trypanothione reductase (2019), ACS Infect. Dis., 5, 873-891 .
    View publication on PubMed
Search for more literature for 1.8.1.12

Crystallization (Commentary)

Crystallization (Comment) Organism
hanging drop vapor diffusion method Leishmania infantum

Inhibitors

Inhibitors Comment Organism Structure
1-(4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-(2-(naphthalen-2-yl)ethyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamido)butyl)guanidinium 2,2,2-trifluoroacetate
-
 Leishmania infantum
4-(2-(([1,1'-biphenyl]-4-ylmethyl)amino)-N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-7Hpyrrolo[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-((2-(naphthalen-2-yl)ethyl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-((3-phenylpropyl)amino)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-(phenethylamino)-7H-pyrrolo[2,3-d]-pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
Mepacrine
-
 Leishmania infantum
N1-((1-(3-(2-(2-oxoimidazolidin-1-yl)ethoxy)-4-(4-phenethylthiazol-2-yl)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
N1-((1-(4-(4-(2-(naphthalen-2-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)-methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
N1-((1-(4-(4-(2-([1,1'-biphenyl]-4-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
N1-((1-(4-(4-benzylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
N1-((1-(4-(4-isobutylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
N1-((1-(4-(4-neopentylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
-
 Leishmania infantum
PKIIQSVGICMKM
-
 Leishmania infantum

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
trypanothione disulfide + NADPH + H+ Leishmania infantum
-
 trypanothione + NADP+
-
 ?

Organism

Organism UniProt Comment Textmining
Leishmania infantum A4HSF7
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
trypanothione disulfide + NADPH + H+
-
 Leishmania infantum trypanothione + NADP+
-
 ?

Synonyms

Synonyms Comment Organism
Li-TryR
-
 Leishmania infantum
trypanothione reductase
-
 Leishmania infantum

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0012
-
 pH 6.0, 26°C Leishmania infantum PKIIQSVGICMKM
0.0051
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(4-(4-(2-(naphthalen-2-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)-methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0086
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(4-(4-(2-([1,1'-biphenyl]-4-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0129
-
 pH 6.0, 26°C Leishmania infantum Mepacrine
0.0224
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(3-(2-(2-oxoimidazolidin-1-yl)ethoxy)-4-(4-phenethylthiazol-2-yl)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0328
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(4-(4-benzylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0399
-
 pH 6.0, 26°C Leishmania infantum 1-(4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-(2-(naphthalen-2-yl)ethyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamido)butyl)guanidinium 2,2,2-trifluoroacetate
0.0512
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(4-(4-isobutylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0513
-
 pH 6.0, 26°C Leishmania infantum N1-((1-(4-(4-neopentylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-1H-imidazol-2-yl)methyl)ethane-1,2-diaminium 2,2,2-trifluoroacetate
0.0517
-
 pH 6.0, 26°C Leishmania infantum 4-(2-(([1,1'-biphenyl]-4-ylmethyl)amino)-N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-7Hpyrrolo[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
0.0522
-
 pH 6.0, 26°C Leishmania infantum 4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-((2-(naphthalen-2-yl)ethyl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
0.0946
-
 pH 6.0, 26°C Leishmania infantum 4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-((3-phenylpropyl)amino)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate
0.1002
-
 pH 6.0, 26°C Leishmania infantum 4-(N-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-4-(dimethylamino)-2-(phenethylamino)-7H-pyrrolo[2,3-d]-pyrimidine-6-carboxamido)butan-1-aminium 2,2,2-trifluoroacetate