Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50112187'   

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))	BDBM50112187 (CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...) Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description GTP-induced shift at rat Adenosine A1 receptor (A1AR)				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50112187 (CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...) Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at rat Adenosine A1 receptor in the presence of GTP				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50112187 (CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...) Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at rat Adenosine A1 receptor in the absence of GTP				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50112187 (CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...) Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	419	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at human Adenosine A1 receptor expressed in CHO cells				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair