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Compile Data Set for Download or QSAR

Found 1491 hits with Last Name = 'thomas' and Initial = 'cj'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170833
PNG
(5-[8-(Isopropyl-methyl-amino)-9-methyl-9H-purin-6-...)
Show SMILES CC(C)N(C)c1nc2c(NC3CC4CC3CC4O)ncnc2n1C
Show InChI InChI=1S/C17H26N6O/c1-9(2)22(3)17-21-14-15(18-8-19-16(14)23(17)4)20-12-6-11-5-10(12)7-13(11)24/h8-13,24H,5-7H2,1-4H3,(H,18,19,20)
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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33n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ...


Bioorg Med Chem Lett 23: 3654-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170830
PNG
(CHEMBL187458 | N*6*-Cycloheptyl-N*2*-phenyl-9H-pur...)
Show SMILES C1CCCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C18H22N6/c1-2-5-9-13(8-4-1)21-17-15-16(20-12-19-15)23-18(24-17)22-14-10-6-3-7-11-14/h3,6-7,10-13H,1-2,4-5,8-9H2,(H3,19,20,21,22,23,24)
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42n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170816
PNG
(CHEMBL363419 | Cyclohexyl-(2-phenoxy-9H-purin-6-yl...)
Show SMILES C1CCC(CC1)Nc1nc(Oc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5O/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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47n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170822
PNG
(CHEMBL188592 | N*6*-Cyclohexyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H20N6/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)22-17(23-16)21-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H3,18,19,20,21,22,23)
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51n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170817
PNG
(CHEMBL188967 | N*6*-Cyclohexyl-9-methyl-N*2*-pheny...)
Show SMILES Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C18H22N6/c1-24-12-19-15-16(20-13-8-4-2-5-9-13)22-18(23-17(15)24)21-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H2,20,21,22,23)
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70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170823
PNG
(CHEMBL366216 | N*6*-Cyclohexyl-N*2*-(4-dimethylami...)
Show SMILES CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H25N7/c1-26(2)15-10-8-14(9-11-15)23-19-24-17-16(20-12-21-17)18(25-19)22-13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H3,20,21,22,23,24,25)
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70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170827
PNG
(CHEMBL446698 | N*6*-Bicyclo[2.2.1]hept-2-yl-N*2*-(...)
Show SMILES C1CC2CC1CC2Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C22H27N7O/c1-2-15-11-14(1)12-18(15)26-21-19-20(24-13-23-19)27-22(28-21)25-16-3-5-17(6-4-16)29-7-9-30-10-8-29/h3-6,13-15,18H,1-2,7-12H2,(H3,23,24,25,26,27,28)
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122n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170818
PNG
(CHEMBL191270 | Cyclohexyl-(2-phenylsulfanyl-9H-pur...)
Show SMILES C1CCC(CC1)Nc1nc(Sc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5S/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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134n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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166n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged DYRK1B (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ...


Bioorg Med Chem Lett 23: 3654-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303409
PNG
(4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...)
Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N
Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
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180n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170821
PNG
(CHEMBL365026 | N*6*-Cyclooctyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCCC(CCC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C19H24N6/c1-2-5-9-14(10-6-3-1)22-18-16-17(21-13-20-16)24-19(25-18)23-15-11-7-4-8-12-15/h4,7-8,11-14H,1-3,5-6,9-10H2,(H3,20,21,22,23,24,25)
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340n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170838
PNG
(CHEMBL188345 | N*6*-Cycloheptyl-N*2*-(4-morpholin-...)
Show SMILES C1CN(CCO1)c1ccc(Nc2nc(NC3CCCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C22H29N7O/c1-2-4-6-16(5-3-1)25-21-19-20(24-15-23-19)27-22(28-21)26-17-7-9-18(10-8-17)29-11-13-30-14-12-29/h7-10,15-16H,1-6,11-14H2,(H3,23,24,25,26,27,28)
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420n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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660n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170836
PNG
(CHEMBL190147 | N*2*-Benzyl-N*6*-cyclohexyl-9H-puri...)
Show SMILES C(Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)c1ccccc1
Show InChI InChI=1S/C18H22N6/c1-3-7-13(8-4-1)11-19-18-23-16-15(20-12-21-16)17(24-18)22-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H3,19,20,21,22,23,24)
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920n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170826
PNG
(CHEMBL188958 | N*6*-Cycloheptyl-9-methyl-N*2*-phen...)
Show SMILES Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C19H24N6/c1-25-13-20-16-17(21-14-9-5-2-3-6-10-14)23-19(24-18(16)25)22-15-11-7-4-8-12-15/h4,7-8,11-14H,2-3,5-6,9-10H2,1H3,(H2,21,22,23,24)
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960n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170815
PNG
(CHEMBL191551 | N*6*-Cyclohexyl-N*2*-ethyl-9H-purin...)
Show SMILES CCNc1nc(NC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C13H20N6/c1-2-14-13-18-11-10(15-8-16-11)12(19-13)17-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H3,14,15,16,17,18,19)
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1.12E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170817
PNG
(CHEMBL188967 | N*6*-Cyclohexyl-9-methyl-N*2*-pheny...)
Show SMILES Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C18H22N6/c1-24-12-19-15-16(20-13-8-4-2-5-9-13)22-18(23-17(15)24)21-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H2,20,21,22,23)
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1.20E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170828
PNG
(CHEMBL188496 | N*6*-Cyclopentyl-N*2*-(4-morpholin-...)
Show SMILES C1CCC(C1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C20H25N7O/c1-2-4-14(3-1)23-19-17-18(22-13-21-17)25-20(26-19)24-15-5-7-16(8-6-15)27-9-11-28-12-10-27/h5-8,13-14H,1-4,9-12H2,(H3,21,22,23,24,25,26)
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1.39E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170820
PNG
(CHEMBL426076 | N*6*-Cyclohexyl-N*2*-(2-ethyl-pheny...)
Show SMILES CCc1ccccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C19H24N6/c1-2-13-8-6-7-11-15(13)23-19-24-17-16(20-12-21-17)18(25-19)22-14-9-4-3-5-10-14/h6-8,11-12,14H,2-5,9-10H2,1H3,(H3,20,21,22,23,24,25)
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1.46E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170829
PNG
(CHEMBL188541 | N*6*-Ethyl-N*2*-(4-morpholin-4-yl-p...)
Show SMILES CCNc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C17H21N7O/c1-2-18-15-14-16(20-11-19-14)23-17(22-15)21-12-3-5-13(6-4-12)24-7-9-25-10-8-24/h3-6,11H,2,7-10H2,1H3,(H3,18,19,20,21,22,23)
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1.53E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170832
PNG
(CHEMBL362740 | N*6*-Cyclohexyl-N*2*-(4-phenyl-pipe...)
Show SMILES C1CCC(CC1)Nc1nc(NN2CCC(CC2)c2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C22H29N7/c1-3-7-16(8-4-1)17-11-13-29(14-12-17)28-22-26-20-19(23-15-24-20)21(27-22)25-18-9-5-2-6-10-18/h1,3-4,7-8,15,17-18H,2,5-6,9-14H2,(H3,23,24,25,26,27,28)
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1.57E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170822
PNG
(CHEMBL188592 | N*6*-Cyclohexyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H20N6/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)22-17(23-16)21-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H3,18,19,20,21,22,23)
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1.70E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170830
PNG
(CHEMBL187458 | N*6*-Cycloheptyl-N*2*-phenyl-9H-pur...)
Show SMILES C1CCCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C18H22N6/c1-2-5-9-13(8-4-1)21-17-15-16(20-12-19-15)23-18(24-17)22-14-10-6-3-7-11-14/h3,6-7,10-13H,1-2,4-5,8-9H2,(H3,19,20,21,22,23,24)
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1.72E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170825
PNG
(CHEMBL191522 | N*6*-Cyclobutyl-N*2*-(4-morpholin-4...)
Show SMILES C1CC(C1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C19H23N7O/c1-2-13(3-1)22-18-16-17(21-12-20-16)24-19(25-18)23-14-4-6-15(7-5-14)26-8-10-27-11-9-26/h4-7,12-13H,1-3,8-11H2,(H3,20,21,22,23,24,25)
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1.81E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170834
PNG
(CHEMBL364948 | N*6*-Cyclopropyl-N*2*-(4-morpholin-...)
Show SMILES C1CC1Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C18H21N7O/c1-2-12(1)21-17-15-16(20-11-19-15)23-18(24-17)22-13-3-5-14(6-4-13)25-7-9-26-10-8-25/h3-6,11-12H,1-2,7-10H2,(H3,19,20,21,22,23,24)
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1.87E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170817
PNG
(CHEMBL188967 | N*6*-Cyclohexyl-9-methyl-N*2*-pheny...)
Show SMILES Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C18H22N6/c1-24-12-19-15-16(20-13-8-4-2-5-9-13)22-18(23-17(15)24)21-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H2,20,21,22,23)
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1.88E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170826
PNG
(CHEMBL188958 | N*6*-Cycloheptyl-9-methyl-N*2*-phen...)
Show SMILES Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C19H24N6/c1-25-13-20-16-17(21-14-9-5-2-3-6-10-14)23-19(24-18(16)25)22-15-11-7-4-8-12-15/h4,7-8,11-14H,2-3,5-6,9-10H2,1H3,(H2,21,22,23,24)
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1.94E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170824
PNG
(6-N-cyclohexyl-2-N-(naphthalen-2-yl)-1H-purine-2,6...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc3ccccc3c2)nc2nc[nH]c12
Show InChI InChI=1S/C21H22N6/c1-2-8-16(9-3-1)24-20-18-19(23-13-22-18)26-21(27-20)25-17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-13,16H,1-3,8-9H2,(H3,22,23,24,25,26,27)
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2.42E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170822
PNG
(CHEMBL188592 | N*6*-Cyclohexyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H20N6/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)22-17(23-16)21-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H3,18,19,20,21,22,23)
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2.73E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170837
PNG
(CHEMBL187336 | N*6*-Cyclooctyl-N*2*-(4-morpholin-4...)
Show SMILES C1CN(CCO1)c1ccc(Nc2nc(NC3CCCCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C23H31N7O/c1-2-4-6-17(7-5-3-1)26-22-20-21(25-16-24-20)28-23(29-22)27-18-8-10-19(11-9-18)30-12-14-31-15-13-30/h8-11,16-17H,1-7,12-15H2,(H3,24,25,26,27,28,29)
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2.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170826
PNG
(CHEMBL188958 | N*6*-Cycloheptyl-9-methyl-N*2*-phen...)
Show SMILES Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C19H24N6/c1-25-13-20-16-17(21-14-9-5-2-3-6-10-14)23-19(24-18(16)25)22-15-11-7-4-8-12-15/h4,7-8,11-14H,2-3,5-6,9-10H2,1H3,(H2,21,22,23,24)
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2.95E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170818
PNG
(CHEMBL191270 | Cyclohexyl-(2-phenylsulfanyl-9H-pur...)
Show SMILES C1CCC(CC1)Nc1nc(Sc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5S/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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3.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170820
PNG
(CHEMBL426076 | N*6*-Cyclohexyl-N*2*-(2-ethyl-pheny...)
Show SMILES CCc1ccccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C19H24N6/c1-2-13-8-6-7-11-15(13)23-19-24-17-16(20-12-21-17)18(25-19)22-14-9-4-3-5-10-14/h6-8,11-12,14H,2-5,9-10H2,1H3,(H3,20,21,22,23,24,25)
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3.17E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170823
PNG
(CHEMBL366216 | N*6*-Cyclohexyl-N*2*-(4-dimethylami...)
Show SMILES CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H25N7/c1-26(2)15-10-8-14(9-11-15)23-19-24-17-16(20-12-21-17)18(25-19)22-13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H3,20,21,22,23,24,25)
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3.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170830
PNG
(CHEMBL187458 | N*6*-Cycloheptyl-N*2*-phenyl-9H-pur...)
Show SMILES C1CCCC(CC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C18H22N6/c1-2-5-9-13(8-4-1)21-17-15-16(20-12-19-15)23-18(24-17)22-14-10-6-3-7-11-14/h3,6-7,10-13H,1-2,4-5,8-9H2,(H3,19,20,21,22,23,24)
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4.12E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170821
PNG
(CHEMBL365026 | N*6*-Cyclooctyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCCC(CCC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C19H24N6/c1-2-5-9-14(10-6-3-1)22-18-16-17(21-13-20-16)24-19(25-18)23-15-11-7-4-8-12-15/h4,7-8,11-14H,1-3,5-6,9-10H2,(H3,20,21,22,23,24,25)
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4.47E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50170839
PNG
(CHEMBL187794 | N*2*-Biphenyl-4-yl-N*6*-cyclohexyl-...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)-c2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C23H24N6/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)27-23-28-21-20(24-15-25-21)22(29-23)26-18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H3,24,25,26,27,28,29)
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5.40E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170823
PNG
(CHEMBL366216 | N*6*-Cyclohexyl-N*2*-(4-dimethylami...)
Show SMILES CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H25N7/c1-26(2)15-10-8-14(9-11-15)23-19-24-17-16(20-12-21-17)18(25-19)22-13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H3,20,21,22,23,24,25)
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6.10E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170818
PNG
(CHEMBL191270 | Cyclohexyl-(2-phenylsulfanyl-9H-pur...)
Show SMILES C1CCC(CC1)Nc1nc(Sc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5S/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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1.40E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170816
PNG
(CHEMBL363419 | Cyclohexyl-(2-phenoxy-9H-purin-6-yl...)
Show SMILES C1CCC(CC1)Nc1nc(Oc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5O/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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1.60E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170816
PNG
(CHEMBL363419 | Cyclohexyl-(2-phenoxy-9H-purin-6-yl...)
Show SMILES C1CCC(CC1)Nc1nc(Oc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C17H19N5O/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)
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2.60E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50170827
PNG
(CHEMBL446698 | N*6*-Bicyclo[2.2.1]hept-2-yl-N*2*-(...)
Show SMILES C1CC2CC1CC2Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C22H27N7O/c1-2-15-11-14(1)12-18(15)26-21-19-20(24-13-23-19)27-22(28-21)25-16-3-5-17(6-4-16)29-7-9-30-10-8-29/h3-6,13-15,18H,1-2,7-12H2,(H3,23,24,25,26,27,28)
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3.40E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170827
PNG
(CHEMBL446698 | N*6*-Bicyclo[2.2.1]hept-2-yl-N*2*-(...)
Show SMILES C1CC2CC1CC2Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C22H27N7O/c1-2-15-11-14(1)12-18(15)26-21-19-20(24-13-23-19)27-22(28-21)25-16-3-5-17(6-4-16)29-7-9-30-10-8-29/h3-6,13-15,18H,1-2,7-12H2,(H3,23,24,25,26,27,28)
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3.90E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50170821
PNG
(CHEMBL365026 | N*6*-Cyclooctyl-N*2*-phenyl-9H-puri...)
Show SMILES C1CCCC(CCC1)Nc1nc(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C19H24N6/c1-2-5-9-14(10-6-3-1)22-18-16-17(21-13-20-16)24-19(25-18)23-15-11-7-4-8-12-15/h4,7-8,11-14H,1-3,5-6,9-10H2,(H3,20,21,22,23,24,25)
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4.60E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM


J Med Chem 48: 4910-8 (2005)


Article DOI: 10.1021/jm050221l
BindingDB Entry DOI: 10.7270/Q2N58KWZ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 0.200n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)
BDBM50303422
PNG
(6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...)
Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303421
PNG
(6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...)
Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)
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n/an/a 0.400n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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