Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screening

被引：8

作者：

Achenbach, Janosch ^{[1
]}

Gabler, Matthias ^{[1
]}

Steri, Ramona ^{[1
]}

Schubert-Zsilavecz, Manfred ^{[1
]}

Proschak, Ewgenij ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Pharmazeut Chem, D-60438 Frankfurt, Germany

来源：

MEDCHEMCOMM | 2013年 / 4卷 / 06期

关键词：

MEDICINAL CHEMISTRY; BILE-ACIDS; FXR; ACTIVATION; DISCOVERY; AGONISTS;

D O I：

10.1039/c3md00049d

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A combined ligand- and structure-based virtual screening has been applied to retrieve novel modulators of the farnesoid X receptor (FXR). Four distinct chemotypes exhibiting partial activation of FXR in a reporter gene assay could be identified. The analysis of the preliminary structure-activity relationships yielded a 3-amino-imidazo[1,2-a]pyridine derivative which showed a maximum relative FXR activation of about 14% with an EC50 = 480 nM.

引用

页码：920 / 924

页数：5

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