Literature summary for 3.4.23.46 extracted from

Zou, Y.; Xu, L.; Chen, W.; Zhu, Y.; Chen, T.; Fu, Y.; Li, L.; Ma, L.; Xiong, B.; Wang, X.; Li, J.; He, J.; Zhang, H.; Xu, Y.; Li, J.; Shen, J.
Discovery of pyrazole as C-terminus of selective BACE1 inhibitors (2013), Eur. J. Med. Chem., 68, 270-283.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitor N1-((R)-1-(4-fluorophenyl)ethyl)-N3-((2S,3S)-3-hydroxy-4-(4-((R)-1-hydroxy ethyl)-1H-1,2,3-triazol-1-yl)-1-phenylbutan-2-yl)-5-(N-methylmethylsulfonamido) isophthalamide. Residues Pro70 and Thr72 located in the flap region are critical components for binding with inhibitors. The phenyl group of the compound occupies the S1 region of BACE1, the hydroxyl of central core can form effective hydrogen bonds with active site aspartic acid residue Asp228	Homo sapiens

Crystallization (Comment)

Organism

in complex with inhibitor N1-((R)-1-(4-fluorophenyl)ethyl)-N3-((2S,3S)-3-hydroxy-4-(4-((R)-1-hydroxy ethyl)-1H-1,2,3-triazol-1-yl)-1-phenylbutan-2-yl)-5-(N-methylmethylsulfonamido) isophthalamide. Residues Pro70 and Thr72 located in the flap region are critical components for binding with inhibitors. The phenyl group of the compound occupies the S1 region of BACE1, the hydroxyl of central core can form effective hydrogen bonds with active site aspartic acid residue Asp228

Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
N1-((2S,3S)-4-(4-(diethylcarbamoyl)-1H-pyrazol-1-yl)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-(4-fluorophenyl)ethyl)-5-(N-methylmethylsulfonamido)isophthalamide	compound exhibits good inhibition effects on amyloid beta production in the cell-based assay	Homo sapiens
N1-((R)-1-(4-fluorophenyl)ethyl)-N3-((2S,3S)-3-hydroxy-4-(4-((R)-1-hydroxy ethyl)-1H-1,2,3-triazol-1-yl)-1-phenylbutan-2-yl)-5-(N-methylmethylsulfonamido)isophthalamide	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P56817	-	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000036	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N1-((R)-1-(4-fluorophenyl)ethyl)-N3-((2S,3S)-3-hydroxy-4-(4-((R)-1-hydroxy ethyl)-1H-1,2,3-triazol-1-yl)-1-phenylbutan-2-yl)-5-(N-methylmethylsulfonamido)isophthalamide
0.00023	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N1-((2S,3S)-4-(4-(diethylcarbamoyl)-1H-pyrazol-1-yl)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-(4-fluorophenyl)ethyl)-5-(N-methylmethylsulfonamido)isophthalamide