Literature summary for 3.4.14.4 extracted from

Rastija, V.; Agic, D.; Tomic, S.; Nikolic, S.; Hranjec, M.; Grace, K.Z.; Abramic, M.
Synthesis, QSAR, and molecular dynamics simulation of amidino-substituted benzimidazoles as dipeptidyl peptidase III inhibitors (2015), Acta Chim. Slov., 62, 867-878 .

Crystallization (Commentary)

Crystallization (Comment)	Organism
QSAR and molecular dynamics simulation of inhibitor binding. Compounds that contain two imidazolinyl groups, with only one sp3-hybridized nitrogen atom each, are potent inhibitors. Most of the interactions of imidazolinyl groups are achieved by electrostatic forces with the residuals Ser108, Gly110, Tyr318, and Ala416 of the lower domain, and with the residuals Tyr417, Asn545, and Glu667 of the upper domain. The phenyl groups of compound 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[(E)-2-phenylethenyl]-1H-benzimidazole interact mainly by means of van der Waals and electrostatic forces with the residuals Ile386, Pro387, Ala388, Phe556, Gln566, and Met569, as well as the cyclobutane ring with His568	Homo sapiens

Crystallization (Comment)

Organism

QSAR and molecular dynamics simulation of inhibitor binding. Compounds that contain two imidazolinyl groups, with only one sp3-hybridized nitrogen atom each, are potent inhibitors. Most of the interactions of imidazolinyl groups are achieved by electrostatic forces with the residuals Ser108, Gly110, Tyr318, and Ala416 of the lower domain, and with the residuals Tyr417, Asn545, and Glu667 of the upper domain. The phenyl groups of compound 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[(E)-2-phenylethenyl]-1H-benzimidazole interact mainly by means of van der Waals and electrostatic forces with the residuals Ile386, Pro387, Ala388, Phe556, Gln566, and Met569, as well as the cyclobutane ring with His568

Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[(E)-2-phenylethenyl]-1H-benzimidazole	0.01 mM, 97.8% inhibition	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	Q9NY33	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
erythrocyte	-	Homo sapiens	-

Use of this online version of BRENDA is free under the CC BY 4.0 license. See terms of use for full details.

Release 2023.1 (January 2023)