Literature summary for 3.4.23.B14 extracted from

Luksch, T.; Chan, N.S.; Brass, S.; Sotriffer, C.A.; Klebe, G.; Diederich, W.E.
Computer-aided design and synthesis of nonpeptidic plasmepsin II and IV inhibitors (2008), ChemMedChem, 3, 1323-1336.

Search for more literature for 3.4.23.B14

Inhibitors

Inhibitors	Comment	Organism	Structure
(5-[[(1H-indol-3-ylacetyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-aminobenzoate	-	Plasmodium falciparum
(5-[[(1H-indol-3-ylacetyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-nitrobenzoate	-	Plasmodium falciparum
(5-[[(phenylcarbonyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-aminobenzoate	-	Plasmodium falciparum
(5-[[(phenylcarbonyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-nitrobenzoate	-	Plasmodium falciparum
(6-[[(phenylcarbonyl)oxy]methyl]-2,5,6,7-tetrahydro-1H-azepin-4-yl)methyl 4-aminobenzoate	-	Plasmodium falciparum
(6-[[(phenylcarbonyl)oxy]methyl]-2,5,6,7-tetrahydro-1H-azepin-4-yl)methyl 4-nitrobenzoate	-	Plasmodium falciparum
2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl bis(4-aminobenzoate)	-	Plasmodium falciparum
2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl bis(4-nitrobenzoate)	-	Plasmodium falciparum
2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl dibenzoate	-	Plasmodium falciparum
additional information	computer-aided design and synthesis of nonpeptidic plasmepsin II and IV inhibitors	Plasmodium falciparum
[5-([[(4-bromophenyl)carbonyl]oxy]methyl)-2,3,4,7-tetrahydro-1H-azepin-3-yl]methyl 4-aminobenzoate	-	Plasmodium falciparum
[6-([[(4-aminophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl naphthalene-1-carboxylate	-	Plasmodium falciparum
[6-([[(4-nitrophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl 4-bromobenzoate	-	Plasmodium falciparum
[6-([[(4-nitrophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl naphthalene-1-carboxylate	-	Plasmodium falciparum

Localization

Localization	Comment	Organism	GeneOntology No.	Textmining
vacuole	-	Plasmodium falciparum	5773	-

Organism

Organism	UniProt	Comment	Textmining
Plasmodium falciparum	-	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
Hemoglobin + H2O	the enzyme is involved in host hemoglobin degradation	Plasmodium falciparum	?	-	?

Synonyms

Synonyms	Comment	Organism
Plm IV	-	Plasmodium falciparum

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0015	-	[6-([[(4-aminophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl naphthalene-1-carboxylate	plasmepsin IV	Plasmodium falciparum
0.0032	-	2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl bis(4-aminobenzoate)	plasmepsin IV	Plasmodium falciparum
0.0039	-	[6-([[(4-nitrophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl naphthalene-1-carboxylate	plasmepsin IV	Plasmodium falciparum
0.0057	-	[5-([[(4-bromophenyl)carbonyl]oxy]methyl)-2,3,4,7-tetrahydro-1H-azepin-3-yl]methyl 4-aminobenzoate	plasmepsin IV	Plasmodium falciparum
0.0072	-	(5-[[(phenylcarbonyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-aminobenzoate	plasmepsin IV	Plasmodium falciparum
0.0099	-	(6-[[(phenylcarbonyl)oxy]methyl]-2,5,6,7-tetrahydro-1H-azepin-4-yl)methyl 4-aminobenzoate	plasmepsin IV	Plasmodium falciparum
0.0159	-	(5-[[(1H-indol-3-ylacetyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-aminobenzoate	plasmepsin IV	Plasmodium falciparum
0.0221	-	2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl bis(4-nitrobenzoate)	plasmepsin IV	Plasmodium falciparum
0.029	-	(6-[[(phenylcarbonyl)oxy]methyl]-2,5,6,7-tetrahydro-1H-azepin-4-yl)methyl 4-nitrobenzoate	plasmepsin IV	Plasmodium falciparum
0.0386	-	(5-[[(phenylcarbonyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-nitrobenzoate	plasmepsin IV	Plasmodium falciparum
0.0434	-	(5-[[(1H-indol-3-ylacetyl)oxy]methyl]-2,3,4,7-tetrahydro-1H-azepin-3-yl)methyl 4-nitrobenzoate	plasmepsin IV	Plasmodium falciparum
0.0688	-	[6-([[(4-nitrophenyl)carbonyl]oxy]methyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl]methyl 4-bromobenzoate	plasmepsin IV	Plasmodium falciparum
0.211	-	2,3,4,7-tetrahydro-1H-azepine-3,5-diyldimethanediyl dibenzoate	plasmepsin IV	Plasmodium falciparum

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Release 2023.1 (January 2023)