Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50152237'   

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 (Homo sapiens (Human))	BDBM50152237 (2-Furan-2-yl-N*5*-[3-(4-phenyl-piperazin-1-yl)-pro...) Show SMILES Nc1nc(NCCCN2CCN(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting				J Med Chem 59: 6470-9 (2016) Article DOI: 10.1021/acs.jmedchem.6b00653 BindingDB Entry DOI: 10.7270/Q29S1VHS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50152237 (2-Furan-2-yl-N*5*-[3-(4-phenyl-piperazin-1-yl)-pro...) Show SMILES Nc1nc(NCCCN2CCN(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting				J Med Chem 59: 6470-9 (2016) Article DOI: 10.1021/acs.jmedchem.6b00653 BindingDB Entry DOI: 10.7270/Q29S1VHS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50152237 (2-Furan-2-yl-N*5*-[3-(4-phenyl-piperazin-1-yl)-pro...) Show SMILES Nc1nc(NCCCN2CCN(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2a receptor determined using [3H]-ZM-241,385 as radioligand				Bioorg Med Chem Lett 14: 4835-8 (2004) Article DOI: 10.1016/j.bmcl.2004.07.048 BindingDB Entry DOI: 10.7270/Q27S7N8T
					More data for this Ligand-Target Pair