Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 7203   

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 A1 (Homo sapiens (Human))	BDBM50011300 (CHEMBL2398482 | US9133197, 2) Show SMILES CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 Show InChI InChI=1S/C12H16N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-7,21H,3-4H2,1-2H3,(H2,13,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	27	-43.2	n/a	n/a	n/a	n/a	n/a	7.4	25
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (c...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM181010 (US9133197, 1) Show SMILES Cn1c(nc2c(N)nc(CCCCO)nc12)-n1nccn1 Show InChI InChI=1S/C12H16N8O/c1-19-11-9(18-12(19)20-14-5-6-15-20)10(13)16-8(17-11)4-2-3-7-21/h5-6,21H,2-4,7H2,1H3,(H2,13,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	51	-41.6	n/a	n/a	n/a	n/a	n/a	7.4	25
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (c...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM181013 (US9133197, 5) Show SMILES CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1 Show InChI InChI=1S/C12H16N8O/c1-3-4-7(21)10-17-9(13)8-11(18-10)19(2)12(16-8)20-14-5-6-15-20/h5-7,21H,3-4H2,1-2H3,(H2,13,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	120	-39.5	n/a	n/a	n/a	n/a	n/a	7.4	25
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (c...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50011301 (CHEMBL2398486 | US9133197, 7) Show SMILES CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 Show InChI InChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	197	-38.3	n/a	n/a	n/a	n/a	n/a	7.4	25
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (c...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM181014 (US9133197, 6) Show SMILES CCCC(=O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1 Show InChI InChI=1S/C12H14N8O/c1-3-4-7(21)10-17-9(13)8-11(18-10)19(2)12(16-8)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	216	-38.0	n/a	n/a	n/a	n/a	n/a	7.4	25
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (c...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair