Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50454668'   

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))	BDBM50454668 (CHEMBL2112631) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(cc1)[N+]([O-])=O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H25N7O6/c30-9-15-16(27-21(32)12-5-7-14(8-6-12)29(33)34)18(31)22(35-15)28-11-25-17-19(23-10-24-20(17)28)26-13-3-1-2-4-13/h5-8,10-11,13,15-16,18,22,30-31H,1-4,9H2,(H,27,32)(H,23,24,26)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ghent Curated by ChEMBL					Assay Description Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex				J Med Chem 40: 3765-72 (1997) Article DOI: 10.1021/jm970176k BindingDB Entry DOI: 10.7270/Q2RF5VP4
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50454668 (CHEMBL2112631) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(cc1)[N+]([O-])=O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H25N7O6/c30-9-15-16(27-21(32)12-5-7-14(8-6-12)29(33)34)18(31)22(35-15)28-11-25-17-19(23-10-24-20(17)28)26-13-3-1-2-4-13/h5-8,10-11,13,15-16,18,22,30-31H,1-4,9H2,(H,27,32)(H,23,24,26)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ghent Curated by ChEMBL					Assay Description Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.				J Med Chem 40: 3765-72 (1997) Article DOI: 10.1021/jm970176k BindingDB Entry DOI: 10.7270/Q2RF5VP4
					More data for this Ligand-Target Pair