Compile Data Set for Download or QSAR

Found 405 hits with Last Name = 'jalali' and Initial = 'k'   

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))	BDBM26236 (CHEMBL487569 | N-[6-(3,5-dimethoxyphenyl)-2-(3,5-d...) Show SMILES COc1cc(OC)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C19H21N5O3/c1-11-6-12(2)24(23-11)19-21-17(10-18(22-19)20-13(3)25)14-7-15(26-4)9-16(8-14)27-5/h6-10H,1-5H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.190	-54.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26250 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(pyrrolid...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCCC1 Show InChI InChI=1S/C20H23N7O/c1-13-11-14(2)27(25-13)20-23-17(12-18(24-20)21-15(3)28)16-7-6-8-19(22-16)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.260	-54.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315206 ((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1 |r,c:2| Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26256 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(4-methox...) Show SMILES COC1CCN(CC1)c1cccc(n1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C22H27N7O2/c1-14-12-15(2)29(27-14)22-25-19(13-20(26-22)23-16(3)30)18-6-5-7-21(24-18)28-10-8-17(31-4)9-11-28/h5-7,12-13,17H,8-11H2,1-4H3,(H,23,25,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.440	-52.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26255 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(3-methox...) Show SMILES COC1CN(C1)c1cccc(n1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C20H23N7O2/c1-12-8-13(2)27(25-12)20-23-17(9-18(24-20)21-14(3)28)16-6-5-7-19(22-16)26-10-15(11-26)29-4/h5-9,15H,10-11H2,1-4H3,(H,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.470	-52.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26251 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(piperidi...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCCCC1 Show InChI InChI=1S/C21H25N7O/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-8-7-9-20(23-17)27-10-5-4-6-11-27/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,22,24,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.560	-52.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26235 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(2-fluoro-3-...) Show SMILES COc1cccc(c1F)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C18H18FN5O2/c1-10-8-11(2)24(23-10)18-21-14(9-16(22-18)20-12(3)25)13-6-5-7-15(26-4)17(13)19/h5-9H,1-4H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	-52.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26249 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(dimethyl...) Show SMILES CN(C)c1cccc(n1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C18H21N7O/c1-11-9-12(2)25(23-11)18-21-15(10-16(22-18)19-13(3)26)14-7-6-8-17(20-14)24(4)5/h6-10H,1-5H3,(H,19,21,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.610	-52.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315205 ((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11| Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315205 ((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11| Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26253 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(4-methyl...) Show SMILES CN1CCN(CC1)c1cccc(n1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C21H26N8O/c1-14-12-15(2)29(26-14)21-24-18(13-19(25-21)22-16(3)30)17-6-5-7-20(23-17)28-10-8-27(4)9-11-28/h5-7,12-13H,8-11H2,1-4H3,(H,22,24,25,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.710	-51.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26254 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-{6-[(2-metho...) Show SMILES COCCN(C)c1cccc(n1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C20H25N7O2/c1-13-11-14(2)27(25-13)20-23-17(12-18(24-20)21-15(3)28)16-7-6-8-19(22-16)26(4)9-10-29-5/h6-8,11-12H,9-10H2,1-5H3,(H,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.720	-51.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315191 ((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1 |r,c:2| Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315198 (2-(6-fluoro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...) Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc12 |c:10| Show InChI InChI=1S/C19H22FN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26247 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(morpholi...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCOCC1 Show InChI InChI=1S/C20H23N7O2/c1-13-11-14(2)27(25-13)20-23-17(12-18(24-20)21-15(3)28)16-5-4-6-19(22-16)26-7-9-29-10-8-26/h4-6,11-12H,7-10H2,1-3H3,(H,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.830	-51.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21174 (CHEMBL398272 | N-[2-(furan-2-yl)-6-(1,3-thiazol-2-...) Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-c2nccs2)CC1 Show InChI InChI=1S/C18H20N6O2S/c1-23-5-7-24(8-6-23)12-16(25)21-15-11-13(18-19-4-10-27-18)20-17(22-15)14-3-2-9-26-14/h2-4,9-11H,5-8,12H2,1H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	-51.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1719-29 (2008) Article DOI: 10.1021/jm701185v BindingDB Entry DOI: 10.7270/Q2W66J2J
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26234 (CHEMBL486950 | N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES COc1cccc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C18H19N5O2/c1-11-8-12(2)23(22-11)18-20-16(10-17(21-18)19-13(3)24)14-6-5-7-15(9-14)25-4/h5-10H,1-4H3,(H,19,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.920	-51.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315190 ((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-1H-inden...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc12 |r,c:11| Show InChI InChI=1S/C20H25N3O/c1-14(19-20(24-4)22-11-10-21-19)18-16(9-12-23(2)3)13-15-7-5-6-8-17(15)18/h5-8,10-11,14H,9,12-13H2,1-4H3/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315204 ((R)-2-(6-methoxy-3-(1-(3-methoxypyrazin-2-yl)ethyl...) Show SMILES COc1ccc2C([C@@H](C)c3nccnc3OC)=C(CCN(C)C)Cc2c1 |r,t:17| Show InChI InChI=1S/C21H27N3O2/c1-14(20-21(26-5)23-10-9-22-20)19-15(8-11-24(2)3)12-16-13-17(25-4)6-7-18(16)19/h6-7,9-10,13-14H,8,11-12H2,1-5H3/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297308 ((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2| Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315195 (2-(6-chloro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...) Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1 |c:5| Show InChI InChI=1S/C18H20ClN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315196 (2-(6-fluoro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...) Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1 |c:5| Show InChI InChI=1S/C18H20FN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315197 (2-(6-chloro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...) Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc12 |c:10| Show InChI InChI=1S/C19H22ClN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21195 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CN(C)C[C@@H]1CCCN(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)C1 |r| Show InChI InChI=1S/C24H33N7O2/c1-16-11-17(2)31(28-16)22-12-21(26-24(27-22)20-9-8-18(3)33-20)25-23(32)15-30-10-6-7-19(14-30)13-29(4)5/h8-9,11-12,19H,6-7,10,13-15H2,1-5H3,(H,25,26,27,32)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.5	-49.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297308 ((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2| Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	-49.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1719-29 (2008) Article DOI: 10.1021/jm701185v BindingDB Entry DOI: 10.7270/Q2W66J2J
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315200 (2-(6-fluoro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...) Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1 |c:5| Show InChI InChI=1S/C18H20FN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315200 (2-(6-fluoro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...) Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1 |c:5| Show InChI InChI=1S/C18H20FN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26241 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypy...) Show SMILES CCC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cncc(OC)c1 Show InChI InChI=1S/C18H20N6O2/c1-5-17(25)21-16-8-15(13-7-14(26-4)10-19-9-13)20-18(22-16)24-12(3)6-11(2)23-24/h6-10H,5H2,1-4H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80	-49.4	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266505 (CHEMBL515526 | N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1ccccc1O Show InChI InChI=1S/C17H17N5O2/c1-10-8-11(2)22(21-10)17-19-14(9-16(20-17)18-12(3)23)13-6-4-5-7-15(13)24/h4-9,24H,1-3H3,(H,18,19,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				J Med Chem 52: 709-17 (2009) Article DOI: 10.1021/jm800908d BindingDB Entry DOI: 10.7270/Q2PG1RKR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26257 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(4-hydrox...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCC(O)CC1 Show InChI InChI=1S/C21H25N7O2/c1-13-11-14(2)28(26-13)21-24-18(12-19(25-21)22-15(3)29)17-5-4-6-20(23-17)27-9-7-16(30)8-10-27/h4-6,11-12,16,30H,7-10H2,1-3H3,(H,22,24,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.90	-49.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21175 (CHEMBL252171 | N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2nc(C)cc2C)CC1 Show InChI InChI=1S/C20H25N7O2/c1-14-11-15(2)27(24-14)18-12-17(22-20(23-18)16-5-4-10-29-16)21-19(28)13-26-8-6-25(3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3,(H,21,22,23,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1719-29 (2008) Article DOI: 10.1021/jm701185v BindingDB Entry DOI: 10.7270/Q2W66J2J
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315199 (2-(6-chloro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...) Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1 |c:5| Show InChI InChI=1S/C18H20ClN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21211 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CN(C)CCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C Show InChI InChI=1S/C19H24N6O2/c1-12-10-13(2)25(23-12)17-11-16(20-18(26)8-9-24(4)5)21-19(22-17)15-7-6-14(3)27-15/h6-7,10-11H,8-9H2,1-5H3,(H,20,21,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10	-49.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21210 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CN(C)C[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)C1 |r| Show InChI InChI=1S/C23H31N7O2/c1-15-10-16(2)30(27-15)21-11-20(25-23(26-21)19-7-6-17(3)32-19)24-22(31)14-29-9-8-18(13-29)12-28(4)5/h6-7,10-11,18H,8-9,12-14H2,1-5H3,(H,24,25,26,31)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10	-49.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315207 ((R)-N,N-dimethyl-2-(6-methyl-3-(1-(thiazol-2-yl)et...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1nccs1 |r,c:2| Show InChI InChI=1S/C19H24N2S/c1-13-5-6-17-16(11-13)12-15(7-9-21(3)4)18(17)14(2)19-20-8-10-22-19/h5-6,8,10-11,14H,7,9,12H2,1-4H3/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315187 (2-(3-((3-methoxypyrazin-2-yl)methyl)-1H-inden-2-yl...) Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc12 |c:10| Show InChI InChI=1S/C19H23N3O/c1-22(2)11-8-15-12-14-6-4-5-7-16(14)17(15)13-18-19(23-3)21-10-9-20-18/h4-7,9-10H,8,11-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26237 (CHEMBL458242 | N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES COc1cncc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C17H18N6O2/c1-10-5-11(2)23(22-10)17-20-15(7-16(21-17)19-12(3)24)13-6-14(25-4)9-18-8-13/h5-9H,1-4H3,(H,19,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	-48.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26252 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(1,4-oxaz...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCCOCC1 Show InChI InChI=1S/C21H25N7O2/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-6-4-7-20(23-17)27-8-5-10-30-11-9-27/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,22,24,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.30	-48.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26237 (CHEMBL458242 | N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES COc1cncc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C17H18N6O2/c1-10-5-11(2)23(22-10)17-20-15(7-16(21-17)19-12(3)24)13-6-14(25-4)9-18-8-13/h5-9H,1-4H3,(H,19,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				J Med Chem 52: 709-17 (2009) Article DOI: 10.1021/jm800908d BindingDB Entry DOI: 10.7270/Q2PG1RKR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21212 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CN(C)[C@H]1CCN(CCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)C1 |r| Show InChI InChI=1S/C23H31N7O2/c1-15-12-16(2)30(27-15)21-13-20(25-23(26-21)19-7-6-17(3)32-19)24-22(31)9-11-29-10-8-18(14-29)28(4)5/h6-7,12-13,18H,8-11,14H2,1-5H3,(H,24,25,26,31)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.40	-48.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21207 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CCN[C@H]1CCN(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)C1 |r| Show InChI InChI=1S/C22H29N7O2/c1-5-23-17-8-9-28(12-17)13-21(30)24-19-11-20(29-15(3)10-14(2)27-29)26-22(25-19)18-7-6-16(4)31-18/h6-7,10-11,17,23H,5,8-9,12-13H2,1-4H3,(H,24,25,26,30)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.5	-48.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315208 ((R)-2-(6-methoxy-3-(1-(thiazol-2-yl)ethyl)-1H-inde...) Show SMILES COc1ccc2C([C@@H](C)c3nccs3)=C(CCN(C)C)Cc2c1 |r,t:14| Show InChI InChI=1S/C19H24N2OS/c1-13(19-20-8-10-23-19)18-14(7-9-21(2)3)11-15-12-16(22-4)5-6-17(15)18/h5-6,8,10,12-13H,7,9,11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21172 (CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...) Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1 Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	-48.4	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1719-29 (2008) Article DOI: 10.1021/jm701185v BindingDB Entry DOI: 10.7270/Q2W66J2J
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315203 ((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-6-methyl...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc12 |r,c:11| Show InChI InChI=1S/C21H27N3O/c1-14-6-7-18-17(12-14)13-16(8-11-24(3)4)19(18)15(2)20-21(25-5)23-10-9-22-20/h6-7,9-10,12,15H,8,11,13H2,1-5H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315203 ((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-6-methyl...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc12 |r,c:11| Show InChI InChI=1S/C21H27N3O/c1-14-6-7-18-17(12-14)13-16(8-11-24(3)4)19(18)15(2)20-21(25-5)23-10-9-22-20/h6-7,9-10,12,15H,8,11,13H2,1-5H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266476 (CHEMBL508786 | N-[6-((R)-2-Methoxymethylpyrrolidin...) Show SMILES COC[C@H]1CCCN1c1cc(NC(C)=O)nc(n1)-c1ccc(C)o1 |r| Show InChI InChI=1S/C17H22N4O3/c1-11-6-7-14(24-11)17-19-15(18-12(2)22)9-16(20-17)21-8-4-5-13(21)10-23-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,18,19,20,22)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				J Med Chem 52: 709-17 (2009) Article DOI: 10.1021/jm800908d BindingDB Entry DOI: 10.7270/Q2PG1RKR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26238 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-hydroxypy...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cncc(O)c1 Show InChI InChI=1S/C16H16N6O2/c1-9-4-10(2)22(21-9)16-19-14(6-15(20-16)18-11(3)23)12-5-13(24)8-17-7-12/h4-8,24H,1-3H3,(H,18,19,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.90	-48.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21196 (N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...) Show SMILES CN(C)CC1CCN(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)CC1 Show InChI InChI=1S/C24H33N7O2/c1-16-12-17(2)31(28-16)22-13-21(26-24(27-22)20-7-6-18(3)33-20)25-23(32)15-30-10-8-19(9-11-30)14-29(4)5/h6-7,12-13,19H,8-11,14-15H2,1-5H3,(H,25,26,27,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.90	-48.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Neuroscience					Assay Description The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...				J Med Chem 51: 1730-9 (2008) Article DOI: 10.1021/jm701187w BindingDB Entry DOI: 10.7270/Q2RF5S9C
					More data for this Ligand-Target Pair

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