2D QSAR studies on thyroid hormone receptor ligands.

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Valadares NF, Castilho MS, Polikarpov I, Garratt RC

2D QSAR studies on thyroid hormone receptor ligands.

Bioorg Med Chem. 2007 Jul 1;15(13):4609-17. Epub 2007 Apr 10.

PubMed ID
17467994 [ View in PubMed
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Abstract

2D QSAR studies were carried out for a series of 55 ligands for the Thyroid receptors, TRalpha and TRbeta. Significant cross-validated correlation coefficients (q(2)=0.781 (TRalpha) and 0.693 (TRbeta)) were obtained. The models' predictive abilities were proved more valuable than the classical 2D-QSAR, and were further investigated by means of an external test set of 13 compounds. The predicted values are in good agreement with experimental values, suggesting that the models could be useful in the design of novel, more potent TR ligands. Contribution map analysis identified a number of positions that are promising for the development of receptor isoform specific ligands.

DrugBank Data that Cites this Article

Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
KB-141Thyroid hormone receptor alphaIC 50 (nM)25.12N/AN/ADetails
KB-141Thyroid hormone receptor betaIC 50 (nM)1.1N/AN/ADetails
TiratricolThyroid hormone receptor betaIC 50 (nM)0.0407N/AN/ADetails