Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50112194'   

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))	BDBM50112194 (CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.690	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))	BDBM50112194 (CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	46	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))	BDBM50112194 (CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	67	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))	BDBM50112194 (CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	630	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