Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 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 A2a (Homo sapiens (Human))	BDBM181012 (US9133197, 4) Show SMILES C[C@@H](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)/t7-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	8	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	8	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	12	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM181011 (US9133197, 3) Show SMILES C[C@H](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)/t7-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	22	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	53	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. US Patent					Assay Description The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standa...				US Patent US9133197 (2015) BindingDB Entry DOI: 10.7270/Q2542MB7
					More data for this Ligand-Target Pair