The utilization of a unified pharmacophore query in the discovery of new antagonists of the adenosine receptor family.
Pharmacophore queries from previously known potent selective A3 antagonists were generated by Chem-X. These queries were used to search a pharmacophore database of diverse compounds (CNS-Set). In vitro assays of 186 'hits' yielded over 30 active compounds, for four adenosine receptor subtypes. This search strategy may also be applicable to the discovery of new ligands via receptor homology data.
Webb
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ChemBridge Corporation, San Diego, CA 92127, USA. twebb@chembridge.com
Melman
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Lvovskiy
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Ji
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Jacobson
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D019830:Adenosine-5'-(N-ethylcarboxamide) / Q000494:pharmacology; D016208:Databases, Factual; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology; D016244:Guanosine 5'-O-(3-Thiotriphosphate) / Q000378:metabolism; D016247:Information Storage and Retrieval; D007700:Kinetics; D008024:Ligands; D008968:Molecular Conformation; D058915:Purinergic P1 Receptor Antagonists; D011799:Quinazolines / Q000737:chemistry / Q000494:pharmacology; D043684:Receptor, Adenosine A3; D018047:Receptors, Purinergic P1 / Q000145:classification / Q000378:metabolism; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000737:chemistry / Q000494:pharmacology
C110042:3,6-dichloro-2'-isopropyloxy-4'-methylflavone; C110041:9-chloro-2-(2-furyl)-5-phenylacetylamino(1,2,4)triazolo(1,5-c)quinazoline; D005419:Flavonoids; D008024:Ligands; D058915:Purinergic P1 Receptor Antagonists; D011799:Quinazolines; D043684:Receptor, Adenosine A3; D018047:Receptors, Purinergic P1; D014230:Triazoles; D019830:Adenosine-5'-(N-ethylcarboxamide); D016244:Guanosine 5'-O-(3-Thiotriphosphate)