Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50199278'   

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 (Homo sapiens (Human))	BDBM50199278 (8-(4-hydroxymethyl-cyclohexyl)-1,3-dipropyl-3,7-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](CO)CC1 |wU:20.22,wD:17.18,(1.8,-5.44,;3.34,-5.44,;4.11,-6.77,;5.65,-6.77,;6.41,-5.44,;5.94,-3.98,;7.18,-3.07,;8.43,-3.98,;7.96,-5.44,;8.73,-6.77,;10.27,-6.77,;7.96,-8.11,;8.73,-9.44,;10.27,-9.44,;11.04,-8.11,;6.42,-8.11,;5.65,-9.44,;7.19,-1.53,;8.51,-.77,;8.51,.77,;7.19,1.55,;7.18,3.09,;8.52,3.86,;5.86,.77,;5.86,-.77,)| Show InChI InChI=1S/C18H28N4O3/c1-3-9-21-16-14(17(24)22(10-4-2)18(21)25)19-15(20-16)13-7-5-12(11-23)6-8-13/h12-13,23H,3-11H2,1-2H3,(H,19,20)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
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