Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50109457'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109457 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.719	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human adenosine A3 receptor				Citation and Details Article DOI: 10.1007/s00044-013-0849-0 BindingDB Entry DOI: 10.7270/Q22Z18GV
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50109457 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.720	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 0.61-0.84				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))	BDBM50109457 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.720	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))	BDBM50109457 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.720	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))	BDBM50109457 (1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...) Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	724	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