BDBM50037440 (E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid::3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid::CHEMBL16997

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1

InChI Key: InChIKey=UGCOFEOEBHUEHA-UHFFFAOYSA-N

Data: 14 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50037440   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	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]-PIA from adenosine A1 receptors of rat brain membrane				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	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 A1 receptor in rat brain membrane in presence of [3H]-R-PIA radioligand.				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-PSB-11 binding to human Adenosine A3 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	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 human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]-IABA radioligand.				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	60	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 human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	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 A1 receptor expressed in HEK-293 cells in presence of [125I]-IABA 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))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	190	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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-MSX-2 binding to rat adenosine A2A receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	800	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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	800	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 and A3 (Rattus norvegicus)	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+4	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 [125I]-AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50037440 ((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:22.24| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+4	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 rat adenosine A3 receptor using [125I]-I-AB-MECA or [125 I]IABA				J Med Chem 43: 1165-72 (2000) BindingDB Entry DOI: 10.7270/Q2M044NW
					More data for this Ligand-Target Pair