Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50199694'   

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))	BDBM50199694 (CHEMBL3945895) Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cc(cc(c1)C(=O)NC1CC1)C(=O)NCC[C@H]1CCCN1C |r| Show InChI InChI=1S/C36H38Cl2N8O4/c1-3-46-35(49)31(42-36(50)43-32-28(37)19-39-20-29(32)38)18-30(44-46)22-7-4-6-21(14-22)23-15-24(17-25(16-23)34(48)41-26-9-10-26)33(47)40-12-11-27-8-5-13-45(27)2/h4,6-7,14-20,26-27H,3,5,8-13H2,1-2H3,(H,40,47)(H,41,48)(H2,39,42,43,50)/t27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	399	n/a	n/a	n/a	n/a	n/a	n/a
Rhône-Poulenc Rorer Curated by ChEMBL					Assay Description Antagonist activity at adenosine A1 receptor (unknown origin)				J Med Chem 59: 10479-10497 (2016) Article DOI: 10.1021/acs.jmedchem.6b00829 BindingDB Entry DOI: 10.7270/Q21G0P75
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