Discovery of potent ligands for estrogen receptor beta by structure-based virtual screening.

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Shen J, Tan C, Zhang Y, Li X, Li W, Huang J, Shen X, Tang Y

Discovery of potent ligands for estrogen receptor beta by structure-based virtual screening.

J Med Chem. 2010 Jul 22;53(14):5361-5. doi: 10.1021/jm100369g.

PubMed ID
20553023 [ View in PubMed
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Abstract

With virtual screening based on a structure optimized through molecular dynamics (MD) and bioassays, 18 potent ligands of estrogen receptor (ER) beta were discovered from 70 purchased compounds here. Among them, dual profile was observed in two ligands (1a and 1b), as agonists for ERbeta and antagonists for ERalpha, and they might serve as lead compounds for selective ER modulators. The results also suggest that structures optimized through MD are applicable to lead discovery.

DrugBank Data that Cites this Article

Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
EstradiolEstrogen receptor alphaEC 50 (nM)1.05N/AN/ADetails
EstradiolEstrogen receptor alphaEC 50 (nM)50N/AN/ADetails
EstradiolEstrogen receptor betaEC 50 (nM)1.08N/AN/ADetails
EstradiolEstrogen receptor betaEC 50 (nM)30N/AN/ADetails
TamoxifenEstrogen receptor alphaIC 50 (nM)2540N/AN/ADetails
TamoxifenEstrogen receptor betaIC 50 (nM)1660N/AN/ADetails