caa a22 4500 378861360 CHVBK 20180305123347.0 cr unu---uuuuu 161128e20030101xx s 000 0 eng 10.1351/pac200375112397 doi (NATIONALLICENCE)gruyter-10.1351/pac200375112397 The nature of the ligand-binding pocket of estrogen receptor alpha and beta: The search for subtype-selective ligands and implications for the prediction of estrogenic activity [Elektronische Daten] [J. A. Katzenellenbogen, R. Muthyala, B. S. Katzenellenbogen] The ligand-binding pockets of estrogen receptor alpha and beta (ERα and ERβ) appear to have subpockets of different size and flexibility. To find ligands that will discriminate between the two ER subtypes on the basis of affinity or efficacy, we have prepared compounds of varying size, shape and structure. We have evaluated the binding affinity of these compounds and their potency and efficacy as transcriptional activators through ERα and ERβ. In this manner, we have identified a number of ligands that show pronounced ER subtype selectivity. These studies also highlight the eclectic structure-activity relationships of estrogens and the challenges inherent in developing computational methods for the prediction of estrogenic activity. © 2013 Walter de Gruyter GmbH, Berlin/Boston Katzenellenbogen J. A. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut Muthyala R. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut Katzenellenbogen B. S. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut Pure and Applied Chemistry De Gruyter 75/11-12(2003-01-01), 2397-2403 0033-4545 75:11-12<2397 2003 75 pac https://doi.org/10.1351/pac200375112397 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1351/pac200375112397 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Katzenellenbogen J. A. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut NATIONALLICENCE 700 1- Muthyala R. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut NATIONALLICENCE 700 1- Katzenellenbogen B. S. Departments of Chemistry, Molecular and Integrative Physiology, University of Illinois, Urbana, IL 61801, USA aut NATIONALLICENCE 773 0- Pure and Applied Chemistry De Gruyter 75/11-12(2003-01-01), 2397-2403 0033-4545 75:11-12<2397 2003 75 pac CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter