Discovery of novel Trypanosoma brucei phosphodiesterase B1 inhibitors by virtual screening against the unliganded TbrPDEB1 crystal structure

Journal of Medicinal Chemistry

Volumn 56, Issue 5, 2013, Pages 2087-2096

  Jansen, Chimed ^a   Wang, Huanchen ^b   Kooistra, Albert J ^a   De Graaf, Chris ^a   Orrling, Kristina M ^a   Tenor, Hermann ^c   Seebeck, Thomas ^d   Bailey, David ^e   De Esch, Iwan J P ^a   Ke, Hengming ^b   Leurs, Rob ^a  

^a AMSTERDAM INSTITUTE FOR MOLECULES   (Netherlands)

^b UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^c Nycomed GmbH   (Germany)

^d UNIVERSITY OF BERN   (Switzerland)

^e ST JOHN S COLLEGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

PHOSPHODIESTERASE INHIBITOR;

ARTICLE; COMPUTER MODEL; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG SCREENING; IC 50; MOLECULAR DOCKING; NONHUMAN; TRYPANOSOMA BRUCEI;

3',5'-CYCLIC-AMP PHOSPHODIESTERASES; AMINO ACID SEQUENCE; ANIMALS; CATALYTIC DOMAIN; CRYSTALLIZATION; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR SEQUENCE DATA; PHOSPHODIESTERASE INHIBITORS; PROTOZOAN PROTEINS; SEQUENCE ALIGNMENT; TRYPANOSOMA BRUCEI BRUCEI; TRYPANOSOMIASIS, AFRICAN; X-RAY DIFFRACTION;

EID: 84875151295     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm3017877     Document Type: Article

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