null

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1

InChI Key: InChIKey=AJBBEYXFRYFVNM-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 65 hits for monomerid = 50086170   

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 A3 (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ferrara Curated by ChEMBL					Assay Description Binding affinity to human adenosine A3 receptor				J Med Chem 55: 797-811 (2012) Article DOI: 10.1021/jm201292w BindingDB Entry DOI: 10.7270/Q2862GXT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human adenosine A3 receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn Curated by ChEMBL					Assay Description Displacement of [125I]IABA from recombinant human A3 adenosine receptor expressed in HEK293 cell membranes measured after 3 hrs				J Med Chem 62: 4032-4055 (2019) Article DOI: 10.1021/acs.jmedchem.9b00071 BindingDB Entry DOI: 10.7270/Q22Z18VS
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	575	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 A3 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))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	612	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from A2A adenosine receptor in rat striatal membranes measured after 3 hrs in presence of adenosine deaminase				J Med Chem 62: 4032-4055 (2019) Article DOI: 10.1021/acs.jmedchem.9b00071 BindingDB Entry DOI: 10.7270/Q22Z18VS
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	612	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to rat adenosine A2A receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	612	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Binding affinity towards 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 receptor A2a (Rattus norvegicus (rat))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	612	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))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	612	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes & Digestive & Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.				J Med Chem 45: 2131-8 (2002) BindingDB Entry DOI: 10.7270/Q2V1243G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Mus musculus)	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn Curated by ChEMBL					Assay Description Displacement of [3H]NECA from recombinant mouse A3 adenosine receptor expressed in CHO cell membranes measured after 180 mins by liquid scintillation...				J Med Chem 62: 4032-4055 (2019) Article DOI: 10.1021/acs.jmedchem.9b00071 BindingDB Entry DOI: 10.7270/Q22Z18VS
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Mus musculus)	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from recombinant mouse A2A adenosine receptor expressed in CHO cell membranes measured after 60 mins by liquid scintillatio...				J Med Chem 62: 4032-4055 (2019) Article DOI: 10.1021/acs.jmedchem.9b00071 BindingDB Entry DOI: 10.7270/Q22Z18VS
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn Curated by ChEMBL					Assay Description Binding affinity to rat A3 adenosine receptor				J Med Chem 62: 4032-4055 (2019) Article DOI: 10.1021/acs.jmedchem.9b00071 BindingDB Entry DOI: 10.7270/Q22Z18VS
					More data for this Ligand-Target Pair
Adenosine receptor A1/A2a/A2b/A3 (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.76E+4	n/a	n/a	n/a	n/a
Universidade Estadual de Feira de Santana Curated by ChEMBL					Assay Description Antagonist activity at Adenosine receptor in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirri...				Eur J Med Chem 136: 487-496 (2017) Article DOI: 10.1016/j.ejmech.2017.05.035 BindingDB Entry DOI: 10.7270/Q2RJ4N1S
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.13	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human adenosine A2B receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
Universidade Estadual de Feira de Santana Curated by ChEMBL					Assay Description Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional ge...				Eur J Med Chem 136: 487-496 (2017) Article DOI: 10.1016/j.ejmech.2017.05.035 BindingDB Entry DOI: 10.7270/Q2RJ4N1S
					More data for this Ligand-Target Pair