Literature summary for 2.4.99.23 extracted from

Moreau, F.; Desroy, N.; Genevard, J.M.; Vongsouthi, V.; Gerusz, V.; Le Fralliec, G.; Oliveira, C.; Floquet, S.; Denis, A.; Escaich, S.; Wolf, K.; Busemann, M.; Aschenbrenner, A.
Discovery of new Gram-negative antivirulence drugs: structure and properties of novel E. coli WaaC inhibitors (2008), Bioorg. Med. Chem. Lett., 18, 4022-4026.

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Application

Application	Comment	Organism
medicine	the enzyme represent a promising and attractive target for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms	Escherichia coli

Inhibitors

Inhibitors	Comment	Organism	Structure
2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-one	micromolar inhibitors are identified by virtual screening, promising lead series for further optimization as antivirulence drug	Escherichia coli
3-[(4Z)-4-([5-[3-(methoxycarbonyl)phenyl]furan-2-yl]methylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
3-[(4Z)-4-[[5-(3-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
3-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
4-(5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-methylbenzoic acid	-	Escherichia coli
4-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
4-[(4Z)-4-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
4-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	-	Escherichia coli
5-(5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-chlorobenzoic acid	-	Escherichia coli
5-(5-[(Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-chlorobenzoic acid	-	Escherichia coli

Organism

Organism	UniProt	Comment	Textmining
Escherichia coli	P24173	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
ADP-L-glycero-beta-D-manno-heptose + lipopolysaccahride from Salmonella minnesota R595	-	Escherichia coli	ADP + ?	-	?

Synonyms

Synonyms	Comment	Organism
waaC	-	Escherichia coli

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.001	-	5-(5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-chlorobenzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.002	-	3-[(4Z)-4-[[5-(3-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.003	-	3-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.0031	-	5-(5-[(Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-chlorobenzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.015	-	3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.018	-	4-[(4Z)-4-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.031	-	4-(5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]furan-2-yl)-2-methylbenzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.049	-	3-[(4Z)-4-([5-[3-(methoxycarbonyl)phenyl]furan-2-yl]methylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.051	-	4-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli
0.055	-	4-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid	pH and temperature not specified in the publication	Escherichia coli

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Release 2023.1 (January 2023)