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Literature summary for 1.3.1.118 extracted from

  • Spagnuolo, L.; Eltschkner, S.; Yu, W.; Daryaee, F.; Davoodi, S.; Knudson, S.; Allen, E.; Merino, J.; Pschibul, A.; Moree, B.; Thivalapill, N.; Truglio, J.; Salafsky, J.; Slayden, R.; Kisker, C.; Tonge, P.
    Evaluating the contribution of transition-state destabilization to changes in the residence time of triazole-based InhA inhibitors (2017), J. Am. Chem. Soc., 139, 3417-3429 .
    View publication on PubMedView publication on EuropePMC

Crystallization (Commentary)

Crystallization (Comment) Organism
crystallization and structure determination of InhA ternary complexes with PT501, PT504, PT506, PT511, PT512 and PT514 Mycobacterium tuberculosis

Inhibitors

Inhibitors Comment Organism Structure
2-(2-bromophenoxy)-5-hexylphenol
-
Mycobacterium tuberculosis
2-(2-chlorophenoxy)-5-hexylphenol
-
Mycobacterium tuberculosis
2-(2-chlorophenoxy)-5-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]phenol
-
Mycobacterium tuberculosis
2-(2-fluorophenoxy)-5-hexylphenol
-
Mycobacterium tuberculosis
2-(2-methylphenoxy)-5-[[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl]phenol
-
Mycobacterium tuberculosis
2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
-
Mycobacterium tuberculosis
2-(4-[[4-(2-bromoethyl)-1H-1,2,3-triazol-1-yl]methyl]-2-hydroxyphenoxy)benzonitrile
-
Mycobacterium tuberculosis
2-[2-hydroxy-4-[(4-methyl-1H-1,2,3-triazol-1-yl)methyl]phenoxy]benzonitrile
-
Mycobacterium tuberculosis
2-[4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile
-
Mycobacterium tuberculosis
2-[4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile
-
Mycobacterium tuberculosis
2-[4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile
-
Mycobacterium tuberculosis
2-[4-[(4-ethyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile
-
Mycobacterium tuberculosis
5-hexyl-2-(2-methylphenoxy)phenol
-
Mycobacterium tuberculosis
5-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
-
Mycobacterium tuberculosis
5-[(4-ethyl-1H-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
-
Mycobacterium tuberculosis
5-[[4-(4-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl]-2-(2-methylphenoxy)phenol
-
Mycobacterium tuberculosis
isoniazid inhibits through the formation of an INH-NAD adduct which is a slow-onset inhibitor of InhA Mycobacterium tuberculosis
N-[(1-[[3-hydroxy-4-(2-methylphenoxy)phenyl]methyl]-1H-1,2,3-triazol-4-yl)methyl]cyclopropanecarboxamide
-
Mycobacterium tuberculosis

Organism

Organism UniProt Comment Textmining
Mycobacterium tuberculosis P9WGR1
-
-
Mycobacterium tuberculosis ATCC 25618 P9WGR1
-
-

Purification (Commentary)

Purification (Comment) Organism
-
Mycobacterium tuberculosis

Synonyms

Synonyms Comment Organism
InhA
-
Mycobacterium tuberculosis

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000052
-
2-(2-chlorophenoxy)-5-hexylphenol pH 6.8, 23°C Mycobacterium tuberculosis
0.00012
-
2-(2-bromophenoxy)-5-hexylphenol pH 6.8, 23°C Mycobacterium tuberculosis
0.00021
-
5-hexyl-2-(2-methylphenoxy)phenol pH 6.8, 23°C Mycobacterium tuberculosis
0.00022
-
2-(2-fluorophenoxy)-5-hexylphenol pH 6.8, 23°C Mycobacterium tuberculosis
0.0019
-
5-[[4-(4-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl]-2-(2-methylphenoxy)phenol pH 6.8, 23°C Mycobacterium tuberculosis
0.006
-
2-(2-methylphenoxy)-5-[[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl]phenol pH 6.8, 23°C Mycobacterium tuberculosis
0.0063
-
2-[4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.0071
-
2-(4-[[4-(2-bromoethyl)-1H-1,2,3-triazol-1-yl]methyl]-2-hydroxyphenoxy)benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.01
-
2-(4-hexyl-2-hydroxyphenoxy)benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.016
-
2-(2-chlorophenoxy)-5-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]phenol pH 6.8, 23°C Mycobacterium tuberculosis
0.017
-
5-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol pH 6.8, 23°C Mycobacterium tuberculosis
0.028
-
2-[2-hydroxy-4-[(4-methyl-1H-1,2,3-triazol-1-yl)methyl]phenoxy]benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.05
-
2-[4-[(4-ethyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.083
-
2-[4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.099
-
2-[4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-2-hydroxyphenoxy]benzonitrile pH 6.8, 23°C Mycobacterium tuberculosis
0.11
-
5-[(4-ethyl-1H-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol pH 6.8, 23°C Mycobacterium tuberculosis
1.8
-
N-[(1-[[3-hydroxy-4-(2-methylphenoxy)phenyl]methyl]-1H-1,2,3-triazol-4-yl)methyl]cyclopropanecarboxamide pH 6.8, 23°C Mycobacterium tuberculosis