BDBM50322843 1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione::8-(1-(3-(trifluoromethyl)benzyl)-1-pyrazol-4-yl)-1-(cyclopropylmethyl)-3-ethyl-1H-purine-2,6(3H,7H)-dione::CHEMBL411452

SMILES: CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=UVHMEKJMMZTAPE-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 = 50322843   

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))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	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))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	218	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
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	218	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 A2a (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	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	272	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 A2a (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	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	272	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
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	326	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
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50322843 (1-(cyclopropylmethyl)-3-ethyl-8-(1-(3-(trifluorome...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O2/c1-2-30-19-17(20(32)31(21(30)33)11-13-6-7-13)27-18(28-19)15-9-26-29(12-15)10-14-4-3-5-16(8-14)22(23,24)25/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,27,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	326	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