BindingDB PrimarySearch

BDBM50236738 3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione::8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-3-ethyl-1-propyl-1H-purine-2,6(3H,7H)-dione::CHEMBL260933::CVT-6883

SMILES: CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=KOYXXLLNCXWUNF-UHFFFAOYSA-N

Data: 12 KI

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50236738
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 A2b (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ferrara Curated by ChEMBL					Assay Description Displacement of [125I]-ABOPX from human recombinant adenosine A2B receptor expressed in HEK293 cells				J Med Chem 55: 797-811 (2012) Article DOI: 10.1021/jm201292w BindingDB Entry DOI: 10.7270/Q2862GXT
University of Ferrara Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells				J Med Chem 51: 2267-78 (2008) Article DOI: 10.1021/jm7014815 BindingDB Entry DOI: 10.7270/Q2MC90W2
CV Therapeutics Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	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 A2B receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells				J Med Chem 51: 2267-78 (2008) Article DOI: 10.1021/jm7014815 BindingDB Entry DOI: 10.7270/Q2MC90W2
CV Therapeutics Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.07E+3	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
Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.94E+3	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 A1 receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells				J Med Chem 51: 2267-78 (2008) Article DOI: 10.1021/jm7014815 BindingDB Entry DOI: 10.7270/Q2MC90W2
CV Therapeutics Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.28E+3	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 A2A receptor				J Med Chem 52: 3994-4006 (2009) Article DOI: 10.1021/jm900413e BindingDB Entry DOI: 10.7270/Q24J0G1M
Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.28E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells				J Med Chem 51: 2267-78 (2008) Article DOI: 10.1021/jm7014815 BindingDB Entry DOI: 10.7270/Q2MC90W2
CV Therapeutics Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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
University of Ferrara Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 Ferrara Curated by ChEMBL					Assay Description Binding affinity to human adenosine A1 receptor				J Med Chem 55: 797-811 (2012) Article DOI: 10.1021/jm201292w BindingDB Entry DOI: 10.7270/Q2862GXT
University of Ferrara Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50236738 (3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 Ferrara Curated by ChEMBL					Assay Description Binding affinity to human adenosine A2A receptor				J Med Chem 55: 797-811 (2012) Article DOI: 10.1021/jm201292w BindingDB Entry DOI: 10.7270/Q2862GXT
University of Ferrara Curated by ChEMBL					More data for this Ligand-Target Pair