Literature summary for 1.2.1.104 extracted from

Zhou, Y.; Zhang, S.; He, H.; Jiang, W.; Hou, L.; Xie, D.; Cai, M.; Peng, H.; Feng, L.
Design and synthesis of highly selective pyruvate dehydrogenase complex E1 inhibitors as bactericides (2018), Bioorg. Med. Chem., 26, 84-95 .

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Crystallization (Commentary)

Crystallization (Comment)	Organism
molecular docking of inhibitors. The acylhydrazone and N-phenylbenzamide moieties can form stronger interactions by hydrogen bonds at the active site of the Escherichia coli pyruvated dehydrogenase complex E1 component compared with that of porcine E1	Escherichia coli

Inhibitors

Inhibitors	Comment	Organism	Structure
N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-2-fluorobenzamide	72-92% inhibition against Xanthomonas oryzae pv. Oryzae and Ralstonia solanacearum at 100 microg/ml	Escherichia coli
N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-bromobenzamide	negligible inhibition against porcine pyruzvate dehydrogenase complex, 72-92% inhibition against Xanthomonas oryzae pv. Oryzae and Ralstonia solanacearum at 100 microg/ml	Escherichia coli
N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-fluorobenzamide	72-92% inhibition against Xanthomonas oryzae pv. Oryzae and Ralstonia solanacearum at 100 microg/ml	Escherichia coli
N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-methylbenzamide	negligible inhibition against porcine pyruzvate dehydrogenase complex	Escherichia coli
N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)butanamide	72-92% inhibition against Xanthomonas oryzae pv. Oryzae and Ralstonia solanacearum at 100 microg/ml	Escherichia coli
N-(4-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-bromobenzamide	negligible inhibition against porcine pyruzvate dehydrogenase complex	Escherichia coli
N-(4-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-N'-phenylurea	negligible inhibition against porcine pyruzvate dehydrogenase complex, 72-92% inhibition against Xanthomonas oryzae pv. Oryzae and Ralstonia solanacearum at 100 microg/ml	Escherichia coli

Organism

Organism	UniProt	Comment	Textmining
Escherichia coli	P0AFG8	AceE, E1 component, cf. EC 1.2.4.1	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.00054	-	pH 6.4, 37°C	Escherichia coli	N-(4-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-N'-phenylurea
0.00062	-	pH 6.4, 37°C	Escherichia coli	N-(4-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-bromobenzamide
0.00066	-	pH 6.4, 37°C	Escherichia coli	N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-bromobenzamide
0.00191	-	pH 6.4, 37°C	Escherichia coli	N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-fluorobenzamide
0.00237	-	pH 6.4, 37°C	Escherichia coli	N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-2-fluorobenzamide
0.00285	-	pH 6.4, 37°C	Escherichia coli	N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)-4-methylbenzamide
0.00469	-	pH 6.4, 37°C	Escherichia coli	N-(3-[(2E)-2-[(4-amino-2-methylpyrimidin-5-yl)methylidene]hydrazinecarbonyl]phenyl)butanamide

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Release 2023.1 (January 2023)