Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50139872'   

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 A1 (Rattus norvegicus (rat))	BDBM50139872 (4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C21H19N5O7S/c1-2-3-12-25-20(27)17-19(24-21(25)28)23-18(22-17)13-4-10-16(11-5-13)34(31,32)33-15-8-6-14(7-9-15)26(29)30/h4-11H,2-3,12H2,1H3,(H,22,23)(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Dispalcement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations				J Med Chem 47: 1031-43 (2004) Article DOI: 10.1021/jm0310030 BindingDB Entry DOI: 10.7270/Q2J38S05
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