Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50263177'   

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))	BDBM50263177 (CHEMBL4078771) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12 |r| Show InChI InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/a
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia. Curated by ChEMBL					Assay Description Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay				J Med Chem 61: 2087-2103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00047 BindingDB Entry DOI: 10.7270/Q21J9D7Z
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50263177 (CHEMBL4078771) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12 |r| Show InChI InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	138	n/a	n/a	n/a	n/a
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia. Curated by ChEMBL					Assay Description Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...				J Med Chem 61: 2087-2103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00047 BindingDB Entry DOI: 10.7270/Q21J9D7Z
					More data for this Ligand-Target Pair