BDBM50109456 1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-phenyl-urea::1-(8-butyl-2-(furan-2-yl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-phenylurea::CHEMBL349240::MRE 3062F20

SMILES: CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1

InChI Key: InChIKey=WUAXAEHITYFYHE-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 50109456   

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))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Padova Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem 17: 5259-74 (2009) Checked by Author Article DOI: 10.1016/j.bmc.2009.05.038 BindingDB Entry DOI: 10.7270/Q23N23FX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Padova Curated by ChEMBL					Assay Description Binding affinity for human adenosine A3 receptor				J Med Chem 48: 152-62 (2005) Article DOI: 10.1021/jm049662f BindingDB Entry DOI: 10.7270/Q2183609
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.12-0.37				J Med Chem 45: 770-80 (2002) BindingDB Entry DOI: 10.7270/Q27W6BHW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A3 receptor				Bioorg Med Chem Lett 21: 2898-905 (2011) Article DOI: 10.1016/j.bmcl.2011.03.073 BindingDB Entry DOI: 10.7270/Q2VH5P5Z
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ferrara Curated by PDSP Ki Database									Mol Pharmacol 61: 415-24 (2002) Article DOI: 10.1124/mol.61.2.415 BindingDB Entry DOI: 10.7270/Q28C9TT0
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ferrara Curated by PDSP Ki Database									Mol Pharmacol 61: 415-24 (2002) Article DOI: 10.1124/mol.61.2.415 BindingDB Entry DOI: 10.7270/Q28C9TT0
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 43-58				J Med Chem 45: 770-80 (2002) BindingDB Entry DOI: 10.7270/Q27W6BHW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	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	148	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 102-215				J Med Chem 45: 770-80 (2002) BindingDB Entry DOI: 10.7270/Q27W6BHW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	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	148	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Padova Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells				Bioorg Med Chem 17: 5259-74 (2009) Checked by Author Article DOI: 10.1016/j.bmc.2009.05.038 BindingDB Entry DOI: 10.7270/Q23N23FX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	209	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Institute of Pharmaceutical Sciences and UGC Center of Advanced Study in Pharmaceutical Sciences (UGC-CAS) Curated by ChEMBL					Assay Description Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins				Bioorg Med Chem Lett 21: 818-23 (2011) Article DOI: 10.1016/j.bmcl.2010.11.094 BindingDB Entry DOI: 10.7270/Q2XP766Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50109456 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	409	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 358-468				J Med Chem 45: 770-80 (2002) BindingDB Entry DOI: 10.7270/Q27W6BHW
					More data for this Ligand-Target Pair