Format

Send to

Choose Destination
J Med Chem. 2012 Mar 8;55(5):1904-9. doi: 10.1021/jm201455y. Epub 2012 Feb 23.

Identification of novel adenosine A(2A) receptor antagonists by virtual screening.

Author information

1
Heptares Therapeutics Limited, BioPark, Broadwater Road, Welwyn Garden City, Hertfordshire AL7 3AX, UK. chris.langmead@heptares.com

Abstract

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).

PMID:
22250781
PMCID:
PMC3308209
DOI:
10.1021/jm201455y
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for American Chemical Society Icon for PubMed Central
Loading ...
Support Center