Literature summary for 1.1.98.3 extracted from

Batt, S.M.; Cacho Izquierdo, M.; Castro Pichel, J.; Stubbs, C.J.; Vela-Glez Del Peral, L.; Perez-Herran, E.; Dhar, N.; Mouzon, B.; Rees, M.; Hutchinson, J.P.; Young, R.J.; McKinney, J.D.; Barros Aguirre, D.; Ballell, L.; Besra, G.S.; Argyrou, A.
Whole cell target engagement identifies novel inhibitors of Mycobacterium tuberculosis decaprenylphosphoryl-beta-D-ribose oxidase (2015), ACS Infect. Dis., 1, 615-626.

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Cloned(Commentary)

Cloned (Comment)	Organism
expressed in Mycobacterium bovis strain BCG	Mycobacterium tuberculosis

Inhibitors

Inhibitors	Comment	Organism	Structure
(3,4-dihydroisoquinolin-2(1H)-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
(4-benzylpiperazin-1-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
(4-methylpiperidin-1-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxylic acid	-	Mycobacterium tuberculosis
ethyl 1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxylate	-	Mycobacterium tuberculosis
N,N-dimethyl-1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide	-	Mycobacterium tuberculosis
[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
[4-[(4-fluorophenyl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
[4-[(methylamino)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
[4-[(pyridin-2-yl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis
[4-[(pyridin-3-yl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone	-	Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
trans,octacis-decaprenylphospho-beta-D-ribofuranose + O2 + FAD	Mycobacterium tuberculosis	-	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + H2O2 + FADH2	-	?
trans,octacis-decaprenylphospho-beta-D-ribofuranose + O2 + FAD	Mycobacterium tuberculosis H37Rv	-	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + H2O2 + FADH2	-	?

Organism

Organism	UniProt	Comment	Textmining
Mycobacterium tuberculosis	P9WJF1	-	-
Mycobacterium tuberculosis H37Rv	P9WJF1	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
trans,octacis-decaprenylphospho-beta-D-ribofuranose + O2 + FAD	-	Mycobacterium tuberculosis	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + H2O2 + FADH2	-	?
trans,octacis-decaprenylphospho-beta-D-ribofuranose + O2 + FAD	-	Mycobacterium tuberculosis H37Rv	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + H2O2 + FADH2	-	?
trans,octacis-decaprenylphospho-beta-D-ribofuranose + resazurin + FAD	-	Mycobacterium tuberculosis	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + resorufin + FADH2	-	?
trans,octacis-decaprenylphospho-beta-D-ribofuranose + resazurin + FAD	-	Mycobacterium tuberculosis H37Rv	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + resorufin + FADH2	-	?

Synonyms

Synonyms	Comment	Organism
decaprenylphosphoryl-beta-D-ribose oxidase	-	Mycobacterium tuberculosis
DprE1	-	Mycobacterium tuberculosis

Cofactor

Cofactor	Comment	Organism	Structure
FAD	-	Mycobacterium tuberculosis

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000054	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	[4-[(4-fluorophenyl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.00026	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	(3,4-dihydroisoquinolin-2(1H)-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.0004	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.00044	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	[4-[(pyridin-3-yl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.0012	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	(4-benzylpiperazin-1-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.0017	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	(4-methylpiperidin-1-yl)[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.0026	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	[4-[(pyridin-2-yl)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.0036	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	ethyl 1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
0.021	-	at pH 7.5 and 22°C	Mycobacterium tuberculosis	N,N-dimethyl-1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
0.1	-	IC50 above 0.1 mM, at pH 7.5 and 22°C	Mycobacterium tuberculosis	[4-[(methylamino)methyl]piperidin-1-yl][1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanone
0.1	-	IC50 above 0.1 mM, at pH 7.5 and 22°C	Mycobacterium tuberculosis	1-[1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxylic acid

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Release 2023.1 (January 2023)