Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50008405'   

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))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	595	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK-293 cells in presence of [125I]-iodo-ZM241385 radioligand.				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bari Curated by ChEMBL					Assay Description Binding affinity to recombinant human adenosine A2A receptor				J Med Chem 49: 282-99 (2006) Article DOI: 10.1021/jm0506221 BindingDB Entry DOI: 10.7270/Q29K4CF5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]-CGS-21,680 radioligand.				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bari Curated by ChEMBL					Assay Description Binding affinity to rat adenosine A2A receptor				J Med Chem 49: 282-99 (2006) Article DOI: 10.1021/jm0506221 BindingDB Entry DOI: 10.7270/Q29K4CF5
					More data for this Ligand-Target Pair