Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors

Bioorganic and Medicinal Chemistry Letters

Volumn 16, Issue 22, 2006, Pages 5917-5925

  Shaikh, Abdul Rajjak ^a   Ismael, Mohamed ^a   Del Carpio, Carlos A ^a   Tsuboi, Hideyuki ^a   Koyama, Michihisa ^a   Endou, Akira ^a   Kubo, Momoji ^a,b   Broclawik, Ewa ^c   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

3D QSAR; c Jun N terminal kinase 3; Docking; JNK3 inhibitors; MFA; RSA

Indexed keywords

(BENZOTHIAZOL 2 YL)ACETONITRILE DERIVATIVE; ACETONITRILE DERIVATIVE; MITOGEN ACTIVATED PROTEIN KINASE 10; MITOGEN ACTIVATED PROTEIN KINASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; CRYSTAL STRUCTURE; DRUG EFFECT; DRUG STRUCTURE; ENZYME INHIBITION; HYDROGEN BOND; IC 50; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL IMAGING;

ACETONITRILES; ALGORITHMS; BENZOTHIAZOLES; BINDING SITES; DRUG DESIGN; ENZYME INHIBITORS; HYDROGEN BONDING; MITOGEN-ACTIVATED PROTEIN KINASE 10; MOLECULAR CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 33749250002     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2006.06.039     Document Type: Article

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