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Literature summary for 1.3.1.118 extracted from

  • Taira, J.; Umei, T.; Inoue, K.; Kitamura, M.; Berenger, F.; Sacchettini, J.C.; Sakamoto, H.; Aoki, S.
    Improvement of the novel inhibitor for Mycobacterium enoyl-acyl carrier protein reductase (InhA) a structure-activity relationship study of KES4 assisted by in silico structure-based drug screening (2020), J. Antibiot., 73, 372-381 .
    View publication on PubMed
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Inhibitors

Inhibitors Comment Organism Structure
1-(2-furoyl)-4-[3-(2-ethylphenoxy)benzyl]piperazine 39.5% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-(2-methylphenoxy)benzyl]piperazine 41.2% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-(phenoxy)benzyl]piperazine KES4, potent inhibitor, 68% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-[2-(sec-butyl)phenoxy]benzyl]piperazine 48.8% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-[2-(tert-butyl)phenoxy]benzyl]piperazine 66.5% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-[3-(tert-butyl)phenoxy]benzyl]piperazine 63.9% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-[3-(trifluoromethyl)phenoxy]benzyl]piperazine 45.4% residual activity at 0.05 mM Mycobacterium tuberculosis
1-(2-furoyl)-4-[3-[4-(methoxycarbonylmethyl)phenoxy]benzyl]piperazine 83.4% residual activity at 0.05 mM Mycobacterium tuberculosis
isoniazid
-
 Mycobacterium tuberculosis

Organism

Organism UniProt Comment Textmining
Mycobacterium tuberculosis
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
trans-2-decenoyl-CoA + NADH + H+
-
 Mycobacterium tuberculosis decanoyl-CoA + NAD+
-
 ?

Synonyms

Synonyms Comment Organism
enoyl-acyl carrier protein reductase
-
 Mycobacterium tuberculosis
InhA
-
 Mycobacterium tuberculosis

Cofactor

Cofactor Comment Organism Structure
NADH
-
 Mycobacterium tuberculosis

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0018
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-[3-(tert-butyl)phenoxy]benzyl]piperazine
0.0022
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-[2-(sec-butyl)phenoxy]benzyl]piperazine
0.0034
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-(2-ethylphenoxy)benzyl]piperazine
0.005
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-[2-(tert-butyl)phenoxy]benzyl]piperazine
0.0054
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis isoniazid
0.0078
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-(2-methylphenoxy)benzyl]piperazine
0.0096
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-(phenoxy)benzyl]piperazine
0.0228
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-[3-(trifluoromethyl)phenoxy]benzyl]piperazine
26.8
-
 at pH 6.8 and 25°C Mycobacterium tuberculosis 1-(2-furoyl)-4-[3-[4-(methoxycarbonylmethyl)phenoxy]benzyl]piperazine