BindingDB PrimarySearch

BDBM50084860 3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione(MSX-2)::CHEMBL413079

SMILES: COc1cccc(\C=C\c2nc3n(CCCO)c(=O)n(CC#C)c(=O)c3n2C)c1

InChI Key: InChIKey=FWLDDFYHEQMIGG-MDZDMXLPSA-N

Data: 25 KI

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50084860
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against human adenosine A2A receptor using [3H]-CGS-21,680 (95% confidence)				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rat recombinant adenosine receptor A2a				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.40	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 human adenosine A2A receptor expressed in CHO cells				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.40	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 to human adenosine A2A receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	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 striatum				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane				Eur J Med Chem 46: 3590-607 (2011) Article DOI: 10.1016/j.ejmech.2011.05.023 BindingDB Entry DOI: 10.7270/Q2ZC840S
Jagiellonian University Medical College Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	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 to rat adenosine A2A receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against human post-mortem brain adenosine A2A receptor using nuclei caudati and [3H]-CGS-21,680				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	900	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 to rat adenosine A1 receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]-CHA				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	900	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]CCPA from adenosine A1 receptor in rat brain cortex				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rat recombinant adenosine A1 receptor				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [3H]CHA from adenosine A1 receptor in rat brain cortical membrane				Eur J Med Chem 46: 3590-607 (2011) Article DOI: 10.1016/j.ejmech.2011.05.023 BindingDB Entry DOI: 10.7270/Q2ZC840S
Jagiellonian University Medical College Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.50E+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 Binding affinity to human adenosine A1 receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.50E+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]CCPA from human adenosine A1 receptor expressed in CHO cells				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against human adenosine A1 receptor using [3H]-CCPA (95% confidence)				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant adenosine receptor A2b				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Binding affinity against human adenosine A3 receptor in CHO cell membranes using [3H]-NECA				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of NECA-induced stimulation of adenylate cyclase at human adenosine A2B receptor				J Med Chem 43: 440-8 (2000) BindingDB Entry DOI: 10.7270/Q21C1W36
University of Würzburg Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rat recombinant adenosine A3 receptor				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
University of Bonn Curated by ChEMBL					Assay Description Binding affinity to human adenosine A3 receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
University of Bonn Curated by ChEMBL					Assay Description Binding affinity to human adenosine A2B receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50084860 (3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-603 from human adenosine A2B receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair