Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50300876'   

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 A2a (Rattus norvegicus (rat))	BDBM50300876 ((2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethylthio)...) Show SMILES Nc1nc(SCCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H27N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	372	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins				J Med Chem 52: 7669-77 (2009) Article DOI: 10.1021/jm900538v BindingDB Entry DOI: 10.7270/Q2J10379
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50300876 ((2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethylthio)...) Show SMILES Nc1nc(SCCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H27N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	372	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50300876 ((2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethylthio)...) Show SMILES Nc1nc(SCCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H27N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins				J Med Chem 52: 7669-77 (2009) Article DOI: 10.1021/jm900538v BindingDB Entry DOI: 10.7270/Q2J10379
					More data for this Ligand-Target Pair