BDBM50233088 1-ethyl-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)-1-ethyl-1H-purine-2,6(3H,7H)-dione::CHEMBL251876::CVT-7124

SMILES: CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=OFXKKKKJJGJUBD-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50233088   

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 A2b (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	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]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 18: 1397-401 (2008) Article DOI: 10.1016/j.bmcl.2008.01.008 BindingDB Entry DOI: 10.7270/Q2319VMQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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]ZM241385 from human A2A receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 18: 1397-401 (2008) Article DOI: 10.1016/j.bmcl.2008.01.008 BindingDB Entry DOI: 10.7270/Q2319VMQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2A receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+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 A1 receptor expressed in CHO cell membranes				Bioorg Med Chem Lett 18: 1397-401 (2008) Article DOI: 10.1016/j.bmcl.2008.01.008 BindingDB Entry DOI: 10.7270/Q2319VMQ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A1 receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A3 receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50233088 (1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazo...) Show SMILES CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>9.00E+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]-AB-MECA from human A3 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 1397-401 (2008) Article DOI: 10.1016/j.bmcl.2008.01.008 BindingDB Entry DOI: 10.7270/Q2319VMQ
					More data for this Ligand-Target Pair