Literature summary for 3.4.23.46 extracted from

Bertini, S.; Asso, V.; Ghilardi, E.; Granchi, C.; Manera, C.; Minutolo, F.; Saccomanni, G.; Bortolato, A.; Mason, J.; Moro, S.; MacChia, M.
Carbazole-containing arylcarboxamides as BACE1 inhibitors (2011), Bioorg. Med. Chem. Lett., 21, 6657-6661.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
molecular docking studies of inhibitors. In the predicted binding orientation, the carbazole moiety of molecule N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-3,4-dichloro-N-phenylbenzamide creates hydrophobic interactions with Tyr198, Ile226, Thr329 and Val332. The compound is anchored to the opposite side of the active pocket through additional apolar interactions between its N-phenylbenzamide region and Phe108, Ile118, Trp115, Tyr72, Gly11 and Thr232. The ligand creates two hydrogen bonds, one between its hydroxyl group and one of the two catalytic aspartic residues of BACE1, Asp228, and the other between the carbonyl moiety and Thr71 of the flap loop	Homo sapiens

Crystallization (Comment)

Organism

molecular docking studies of inhibitors. In the predicted binding orientation, the carbazole moiety of molecule N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-3,4-dichloro-N-phenylbenzamide creates hydrophobic interactions with Tyr198, Ile226, Thr329 and Val332. The compound is anchored to the opposite side of the active pocket through additional apolar interactions between its N-phenylbenzamide region and Phe108, Ile118, Trp115, Tyr72, Gly11 and Thr232. The ligand creates two hydrogen bonds, one between its hydroxyl group and one of the two catalytic aspartic residues of BACE1, Asp228, and the other between the carbonyl moiety and Thr71 of the flap loop

Homo sapiens

Inhibitors

Inhibitors	Comment	Organism
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-3,4-dichloro-N-phenylbenzamide	-	Homo sapiens
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-4-methoxy-N-phenylbenzamide	-	Homo sapiens
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2-phenylethyl)benzamide	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P56817	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
commercial preparation	-	Homo sapiens	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.0000025	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-3,4-dichloro-N-phenylbenzamide
0.0000038	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-4-methoxy-N-phenylbenzamide
0.0000048	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2-phenylethyl)benzamide