1nde

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Revision as of 16:14, 12 November 2007

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spinqualitylabelsall models 1nde, resolution 3.0Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Estrogen Receptor beta with Selective Triazine Modulator

Overview

A series of 1,3,5-triazine-based estrogen receptor (ER) modulators that, are modestly selective for the ERbeta subtype are reported. Compound 1, which displayed modest potency and selectivity for ERbeta vs ERalpha, was, identified via high-throughput screening utilizing an ERbeta SPA-based, binding assay. Subsequent analogue preparation resulted in the, identification of compounds such as 21 and 43 that display 25- to 30-fold, selectivity for ERbeta with potencies in the 10-30 nM range. These, compounds profile as full antagonists at ERbeta and weak partial agonists, at ERalpha in a cell-based reporter gene assay. In addition, the X-ray, crystal structure of compound 15 complexed with the ligand binding domain, of ERbeta has been solved and was utilized in the design of more, conformationally restrained analogues such as 31 in an attempt to increase, selectivity for the ERbeta subtype.

About this Structure

1NDE is a Single protein structure of sequence from Homo sapiens with MON as ligand. Full crystallographic information is available from OCA.

Reference

A new series of estrogen receptor modulators that display selectivity for estrogen receptor beta., Henke BR, Consler TG, Go N, Hale RL, Hohman DR, Jones SA, Lu AT, Moore LB, Moore JT, Orband-Miller LA, Robinett RG, Shearin J, Spearing PK, Stewart EL, Turnbull PS, Weaver SL, Williams SP, Wisely GB, Lambert MH, J Med Chem. 2002 Dec 5;45(25):5492-505. PMID:12459017

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