Thyroid receptor ligands. 3. Design and synthesis of 3,5-dihalo-4- alkoxyphenylalkanoic acids as indirect antagonists of the thyroid hormone receptor

Journal of Medicinal Chemistry

Volumn 48, Issue 9, 2005, Pages 3114-3117

  Hedfors, Åsa ^a   Appelqvist, Theresa ^a   Carlsson, Bo ^a   Bladh, Lars Göran ^a   Litten, Chris ^a   Agback, Peter ^a   Grynfarb, Marlena ^a   Koehler, Konrad F ^a   Malm, Johan ^a  

^a Karo Bio   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AMIODARONE; DEETHYLAMIODARONE; DRONEDARONE; KB 130015; LIGAND; LIOTHYRONINE; N BUTYL 11 (3,17BETA DIHYDROXYESTRA 1,3,5(10) TRIEN 7ALPHA YL) N METHYLUNDECANAMIDE; PHENYLALKANOIC ACID DERIVATIVE; PROPIONIC ACID DERIVATIVE; THYROID HORMONE RECEPTOR; THYROID HORMONE RECEPTOR ALPHA; THYROID HORMONE RECEPTOR ANTAGONIST; THYROID HORMONE RECEPTOR BETA; THYROXINE; UNCLASSIFIED DRUG;

ARTICLE; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG SYNTHESIS; GENETIC REGULATION; HEART REPOLARIZATION; HORMONE ACTION; HUMAN; HYPOTHYROIDISM; LIGAND BINDING; MOLECULAR MECHANICS; POSTMENOPAUSE; RECEPTOR AFFINITY; RECEPTOR BLOCKING; SUBSTITUTION THERAPY; THYROID HORMONE BLOOD LEVEL;

ANIMALS; CHO CELLS; CRICETINAE; CRICETULUS; CRYSTALLOGRAPHY, X-RAY; ETHERS; GENES, REPORTER; HUMANS; LIGANDS; MODELS, MOLECULAR; PHENOLS; PROTEIN STRUCTURE, SECONDARY; RADIOLIGAND ASSAY; RATS; STRUCTURE-ACTIVITY RELATIONSHIP; THYROID HORMONE RECEPTORS ALPHA; THYROID HORMONE RECEPTORS BETA;

EID: 18244365116     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm050004k     Document Type: Article

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39. The surface and potential coloring generated with the MOLCAD option: Interactive Visualization of Molecular Scenarios with MOLCAD/SYBYL Brickmann, J.; Goetze, T.; Heiden, W.; Moeckel, G.; Reiling, S.; Vollhardt, H.; Zachmann, C.-D. In Data Visualization in Molecular Science - Tools for Insight and Innovation; Bowie, J. E., Ed.; Addison-Wesley Publishing Company Inc.: Reading, MA, 1995; pp 83-97 of Sybyl 6.7 (Tripos, Inc., St. Louis, MO 63144-2913).
40. 3, respectively. The following method was used: SMILES representations of structures were converted into 3D coordinates using using CORINA version 3.1 (Gasteiger Research). These 3D stuctures were minimized using the OPLS 2001 Force Field in MacroModel version 9.0 (Schrödinger). The optimized structures were imported into Sybyl version 7.0, and the volumes were calculated using the %molprop_volume SPL function.