Identification of novel adenosine A2A receptor antagonists by virtual screening

Christopher J Langmead, Stephen P Andrews, Miles Congreve, James C Errey, Edward Hurrell, Fiona H Marshall, Jonathon S Mason, Christine M Richardson, Nathan Robertson, Andrei Zhukov, Malcolm Weir

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Virtual screening was performed against experimentally enabled homology models of the adenosine A 2A receptor, identifying a diverse range of ligand efficient antagonists (hit rate 9 ). By use of ligand docking and Biophysical Mapping (BPM), hits 1 and 5 were optimized to potent and selective lead molecules (11-13 from 5, pK I = 7.5-8.5, 13- to >100-fold selective versus adenosine A 1; 14-16 from 1, pK I = 7.9-9.0, 19- to 59-fold selective).
Original languageEnglish
Pages (from-to)1904 - 1909
Number of pages6
JournalJournal of Medicinal Chemistry
Issue number5
Publication statusPublished - 2012
Externally publishedYes

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