Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50321522'   

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))	BDBM50321522 (CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...) Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12 Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting				Bioorg Med Chem Lett 20: 4140-6 (2010) Article DOI: 10.1016/j.bmcl.2010.05.056 BindingDB Entry DOI: 10.7270/Q21Z45DJ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50321522 (CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...) Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12 Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr				Bioorg Med Chem Lett 21: 1933-6 (2011) Article DOI: 10.1016/j.bmcl.2011.02.053 BindingDB Entry DOI: 10.7270/Q2959HWD
					More data for this Ligand-Target Pair