Crystal structure, docking study and structure-activity relationship of carborane-containing androgen receptor antagonist 3-(12-hydroxymethyl-1,12- dicarba-closo-dodecaboran-1-yl)benzonitrile

Bioorganic and Medicinal Chemistry

Volumn 19, Issue 11, 2011, Pages 3540-3548

  Ohta, Kiminori ^a   Goto, Tokuhito ^a   Fujii, Shinya ^b   Kawahata, Masatoshi ^c   Oda, Akifumi ^a   Ohta, Shigeru ^d   Yamaguchi, Kentaro ^c   Hirono, Shuichi ^e   Endo, Yasuyuki ^a  

^a TOHOKU PHARMACEUTICAL UNIVERSITY   (Japan)

^b TOKYO MEDICAL AND DENTAL UNIVERSITY   (Japan)

^c TOKUSHIMA BUNRI UNIVERSITY   (Japan)

^d HIROSHIMA UNIVERSITY   (Japan)

^e KITASATO UNIVERSITY   (Japan)

Author keywords

Androgen receptor; Antagonist; Carborane; Docking study; Structure activity study; X ray crystallography

Indexed keywords

3 (12 ACETYL 1,2 DICARBA CLOSO DODECABORAN 1 YL)BENZONITRILE; 3 (12 BENZOYL 1,2 DICARBA CLOSO DODECABORAN 1 YL)BENZONITRILE; 3 (12 FORMYL 1,12 DICARBA CLOSO DODECARBORAN 1 YL)BENZONITRILE; 3 (12 HYDROMETHYL 1,12 DICARBA CLOSO DODECABORAN 1 YL)BENZONITRILE; 3 [12 (1 HYDROXY 1 METHYL)ETHYL 1,12 DICARBA CLOSO DODECABORAN 1 YL]ACETOPHENONE; 3 [12 (1 HYDROXY 1 METHYL)ETHYL 1,12 DICARBA CLOSO DODECABORAN 1 YL]BENZONITRILE; 3 [12 (1 HYDROXY 1 PHENYL)ETHYL 1,12 DICARBA CLOSO DODECABORAN 1 YL]BENZONITRILE; 3 [12 (1 HYDROXYBENZYL) 1,12 DICARBA CLOSO DODECABORAN 1 YL]BENZONITRILE; 3 [12 (1 HYDROXYETHYL) 1,12 DICARBA CLOSO DODECABORAN 1 YL]BENZONITRILE; 3 [12 (1,2 EPOXYETHANE) 1,12 DICARBA CLOSO DODECABORAN 1 YL]BENZONITRILE; 4 CARBORANE; ANDROGEN RECEPTOR ANTAGONIST; ARGININE; ASPARAGINE; CARBORANE DERIVATIVE; GLUTAMINE; THREONINE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; DRUG SYNTHESIS; HUMAN; HUMAN CELL; HYDROGEN BOND; HYDROPHOBICITY; IC 50; MOLECULAR DOCKING; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

ANDROGEN RECEPTOR ANTAGONISTS; BINDING SITES; BORANES; BORON COMPOUNDS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; MOLECULAR CONFORMATION; RECEPTORS, ANDROGEN; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79957464137     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.04.017     Document Type: Article

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