Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50340042'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50340042 (5-amino-2-benzyl-7-(2-(4-(methylsulfonyl)piperazin...) Show SMILES CS(=O)(=O)N1CCN(CCn2ncc3c4nn(Cc5ccccc5)c(=O)n4c(N)nc23)CC1 Show InChI InChI=1S/C20H25N9O3S/c1-33(31,32)26-10-7-25(8-11-26)9-12-27-17-16(13-22-27)18-24-28(14-15-5-3-2-4-6-15)20(30)29(18)19(21)23-17/h2-6,13H,7-12,14H2,1H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2A receptor				Bioorg Med Chem Lett 21: 2497-501 (2011) Article DOI: 10.1016/j.bmcl.2011.02.045 BindingDB Entry DOI: 10.7270/Q21Z44Q5
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