Literature summary for 3.4.23.46 extracted from

Fujimoto, T.; Matsushita, Y.; Gouda, H.; Yamaotsu, N.; Hirono, S.
In silico multi-filter screening approaches for developing novel beta-secretase inhibitors (2008), Bioorg. Med. Chem. Lett., 18, 2771-2775.

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Application

Application	Comment	Organism
analysis	identification of potential inhibitors of beta-secretase using in silico multi-filter techniques, substructure screening, computer-aided ligand docking, binding free energy calculations, and partial interaction energy analyses. Method retrieves all known inhibitors from the compound database investigated	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
1,1'-piperazine-1,4-diylbis[3-(3,6-dichloro-9H-carbazol-9-yl)propan-2-ol]	inhibitor identified by in silico mulit-filter approaches. Calculated binding free energy of R,S-isomer -48 kcal/mol	Homo sapiens
1,1'-piperazine-1,4-diylbis[3-(9H-carbazol-9-yl)propan-2-ol]	inhibitor identified by in silico mulit-filter approaches. Calculated binding free energy of S,R-isomer -48.2 kcal/mol	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	-	-

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Release 2023.1 (January 2023)