Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50185941'   

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))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50185941 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells				J Med Chem 49: 2689-702 (2006) Article DOI: 10.1021/jm050968b BindingDB Entry DOI: 10.7270/Q24B323M
					More data for this Ligand-Target Pair