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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'richardson' and Initial = 'cm'   
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 A2a


(Homo sapiens (Human))
BDBM50382990
PNG
(CHEMBL1800358)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)
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1.02n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382986
PNG
(CHEMBL2030690)
Show SMILES COC1CCN(CC1)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H23N5O2/c1-28-16-9-11-26(12-10-16)15-6-4-5-14(13-15)19-23-20(25-21(22)24-19)17-7-2-3-8-18(17)27/h2-8,13,16,27H,9-12H2,1H3,(H2,22,23,24,25)
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1.58n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382984
PNG
(CHEMBL2030687)
Show SMILES CCCc1cc2c(cc1OC(C)=O)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
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3.09n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382975
PNG
(CHEMBL2030679)
Show SMILES Cc1ccsc1\C=C\c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C16H14N4OS/c1-10-8-9-22-13(10)6-7-14-18-15(20-16(17)19-14)11-4-2-3-5-12(11)21/h2-9,21H,1H3,(H2,17,18,19,20)/b7-6+
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194815
PNG
(4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine | CHE...)
Show SMILES CCSc1nc(N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
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5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382985
PNG
(CHEMBL2030689)
Show SMILES CC(C)c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C12H14N4O/c1-7(2)10-14-11(16-12(13)15-10)8-5-3-4-6-9(8)17/h3-7,17H,1-2H3,(H2,13,14,15,16)
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12.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382987
PNG
(CHEMBL2030688)
Show SMILES CCc1cc2c(cc1OCC(=O)OC(C)C)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
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15.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194818
PNG
(4-(3-(6-methoxypyridin-3-yl)phenyl)-6-(methylthio)...)
Show SMILES COc1ccc(cn1)-c1cccc(c1)-c1nc(N)nc(SC)n1
Show InChI InChI=1S/C16H15N5OS/c1-22-13-7-6-12(9-18-13)10-4-3-5-11(8-10)14-19-15(17)21-16(20-14)23-2/h3-9H,1-2H3,(H2,17,19,20,21)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194824
PNG
(4-(3-(1H-indol-5-yl)phenyl)-6-(methylthio)-1,3,5-t...)
Show SMILES CSc1nc(N)nc(n1)-c1cccc(c1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C18H15N5S/c1-24-18-22-16(21-17(19)23-18)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-20-15/h2-10,20H,1H3,(H2,19,21,22,23)
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31n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382983
PNG
(CHEMBL2030686)
Show SMILES CC(=O)Oc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
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33.9n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194821
PNG
(2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxyp...)
Show SMILES CCOc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C20H17N3O3/c1-2-26-19-9-13(5-8-18(19)25)15-10-17(23-20(22)16(15)11-21)12-3-6-14(24)7-4-12/h3-10,24-25H,2H2,1H3,(H2,22,23)
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42n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194814
PNG
(2-amino-4-(4-fluorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12FN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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59n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194815
PNG
(4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine | CHE...)
Show SMILES CCSc1nc(N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
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67n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194814
PNG
(2-amino-4-(4-fluorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12FN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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87n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194817
PNG
(2-amino-4-(2-chlorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccccc2Cl)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12ClN3/c19-16-9-5-4-8-13(16)14-10-17(12-6-2-1-3-7-12)22-18(21)15(14)11-20/h1-10H,(H2,21,22)
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89n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194822
PNG
(2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxy...)
Show SMILES COc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C19H15N3O3/c1-25-18-8-12(4-7-17(18)24)14-9-16(22-19(21)15(14)10-20)11-2-5-13(23)6-3-11/h2-9,23-24H,1H3,(H2,21,22)
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94n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194825
PNG
(2-amino-6-cyclopropyl-4-(4-fluorophenyl)nicotinoni...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)C1CC1
Show InChI InChI=1S/C15H12FN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)
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106n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194811
PNG
(2-amino-6-phenyl-4-p-tolylnicotinonitrile | CHEMBL...)
Show SMILES Cc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
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118n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194822
PNG
(2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxy...)
Show SMILES COc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C19H15N3O3/c1-25-18-8-12(4-7-17(18)24)14-9-16(22-19(21)15(14)10-20)11-2-5-13(23)6-3-11/h2-9,23-24H,1H3,(H2,21,22)
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151n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194823
PNG
(2-amino-4-(4-chlorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12ClN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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192n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194823
PNG
(2-amino-4-(4-chlorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12ClN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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201n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194820
PNG
(2-amino-4-(3,4-dichlorophenyl)-6-(pyridin-3-yl)nic...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)c(Cl)c2)c1C#N)-c1cccnc1
Show InChI InChI=1S/C17H10Cl2N4/c18-14-4-3-10(6-15(14)19)12-7-16(11-2-1-5-22-9-11)23-17(21)13(12)8-20/h1-7,9H,(H2,21,23)
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210n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194824
PNG
(4-(3-(1H-indol-5-yl)phenyl)-6-(methylthio)-1,3,5-t...)
Show SMILES CSc1nc(N)nc(n1)-c1cccc(c1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C18H15N5S/c1-24-18-22-16(21-17(19)23-18)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-20-15/h2-10,20H,1H3,(H2,19,21,22,23)
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218n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194826
PNG
(2-amino-4-(4-fluorophenyl)-6,7-dihydro-5H-cyclopen...)
Show SMILES Nc1nc2CCCc2c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C15H12FN3/c16-10-6-4-9(5-7-10)14-11-2-1-3-13(11)19-15(18)12(14)8-17/h4-7H,1-3H2,(H2,18,19)
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232n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194817
PNG
(2-amino-4-(2-chlorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccccc2Cl)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12ClN3/c19-16-9-5-4-8-13(16)14-10-17(12-6-2-1-3-7-12)22-18(21)15(14)11-20/h1-10H,(H2,21,22)
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239n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194821
PNG
(2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxyp...)
Show SMILES CCOc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C20H17N3O3/c1-2-26-19-9-13(5-8-18(19)25)15-10-17(23-20(22)16(15)11-21)12-3-6-14(24)7-4-12/h3-10,24-25H,2H2,1H3,(H2,22,23)
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267n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194811
PNG
(2-amino-6-phenyl-4-p-tolylnicotinonitrile | CHEMBL...)
Show SMILES Cc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
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274n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194816
PNG
(CHEMBL221219 | N-(4-fluorobenzyl)-4-phenyl-6-(trif...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2ccccc2)cc1
Show InChI InChI=1S/C18H13F4N3/c19-14-8-6-12(7-9-14)11-23-17-24-15(13-4-2-1-3-5-13)10-16(25-17)18(20,21)22/h1-10H,11H2,(H,23,24,25)
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287n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194813
PNG
(CHEMBL221220 | N-(4-fluorobenzyl)-4-(thiophen-2-yl...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2cccs2)cc1
Show InChI InChI=1S/C16H11F4N3S/c17-11-5-3-10(4-6-11)9-21-15-22-12(13-2-1-7-24-13)8-14(23-15)16(18,19)20/h1-8H,9H2,(H,21,22,23)
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287n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194812
PNG
(CHEMBL220287 | N-(4-fluorobenzyl)-4-(3-methoxyphen...)
Show SMILES COc1cccc(c1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O/c1-27-15-4-2-3-13(9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-5-7-14(20)8-6-12/h2-10H,11H2,1H3,(H,24,25,26)
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290n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194819
PNG
(2-amino-6-(2-chlorophenyl)-4-(4-chlorophenyl)nicot...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1ccccc1Cl
Show InChI InChI=1S/C18H11Cl2N3/c19-12-7-5-11(6-8-12)14-9-17(23-18(22)15(14)10-21)13-3-1-2-4-16(13)20/h1-9H,(H2,22,23)
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403n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194827
PNG
(CHEMBL374236 | N-(4-fluorobenzyl)-4-(4-chloropheny...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H12ClF4N3/c19-13-5-3-12(4-6-13)15-9-16(18(21,22)23)26-17(25-15)24-10-11-1-7-14(20)8-2-11/h1-9H,10H2,(H,24,25,26)
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454n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382977
PNG
(CHEMBL1444408)
Show SMILES CSc1nc2nc3CCN(Cc4ccccc4)Cc3c(=O)n2[nH]1
Show InChI InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)
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708n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194818
PNG
(4-(3-(6-methoxypyridin-3-yl)phenyl)-6-(methylthio)...)
Show SMILES COc1ccc(cn1)-c1cccc(c1)-c1nc(N)nc(SC)n1
Show InChI InChI=1S/C16H15N5OS/c1-22-13-7-6-12(9-18-13)10-4-3-5-11(8-10)14-19-15(17)21-16(20-14)23-2/h3-9H,1-2H3,(H2,17,19,20,21)
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840n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194825
PNG
(2-amino-6-cyclopropyl-4-(4-fluorophenyl)nicotinoni...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)C1CC1
Show InChI InChI=1S/C15H12FN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)
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865n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382980
PNG
(CHEMBL2030682)
Show SMILES COCCN1C(c2c(n[nH]c2C1=O)-c1ccccc1O)c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN3O3/c1-27-11-10-24-19(12-6-8-13(21)9-7-12)16-17(22-23-18(16)20(24)26)14-4-2-3-5-15(14)25/h2-9,19,25H,10-11H2,1H3,(H,22,23)
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1.23E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194819
PNG
(2-amino-6-(2-chlorophenyl)-4-(4-chlorophenyl)nicot...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1ccccc1Cl
Show InChI InChI=1S/C18H11Cl2N3/c19-12-7-5-11(6-8-12)14-9-17(23-18(22)15(14)10-21)13-3-1-2-4-16(13)20/h1-9H,(H2,22,23)
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1.74E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM52091
PNG
(4-(4-hydroxy-2-methyl-5-propan-2-ylanilino)-5H-1,3...)
Show SMILES CC(C)c1cc(Nc2csc(=O)[nH]2)c(C)cc1O
Show InChI InChI=1S/C13H16N2O2S/c1-7(2)9-5-10(8(3)4-11(9)16)14-12-6-18-13(17)15-12/h4-7,14,16H,1-3H3,(H,15,17)
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1.78E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382989
PNG
(CHEMBL2030684)
Show SMILES CC1CC(c2ccccc2)n2nc(nc2N1)-n1c(O)c2CC=CCc2c1O
Show InChI InChI=1S/C20H21N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,12,16,26-27H,9-11H2,1H3,(H,21,22,23)
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2.00E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382978
PNG
(CHEMBL2030681)
Show SMILES Cc1csc(n1)-c1coc2cc(OCC(O)=O)cc(C)c2c1=O
Show InChI InChI=1S/C16H13NO5S/c1-8-3-10(21-6-13(18)19)4-12-14(8)15(20)11(5-22-12)16-17-9(2)7-23-16/h3-5,7H,6H2,1-2H3,(H,18,19)
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2.24E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382979
PNG
(CHEMBL1873756)
Show SMILES NC(c1csc(Nc2nncc3ccccc23)n1)c1ccccc1Cl
Show InChI InChI=1S/C18H14ClN5S/c19-14-8-4-3-7-13(14)16(20)15-10-25-18(22-15)23-17-12-6-2-1-5-11(12)9-21-24-17/h1-10,16H,20H2,(H,22,23,24)
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2.40E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382982
PNG
(CHEMBL2030685)
Show SMILES COc1ccc(cc1)N1CC(CC1=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H22N2O5/c1-28-17-9-7-16(8-10-17)23-13-15(12-19(23)24)20(25)22-18(21(26)27)11-14-5-3-2-4-6-14/h2-10,15,18H,11-13H2,1H3,(H,22,25)(H,26,27)
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2.95E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382981
PNG
(CHEMBL2030683)
Show SMILES Fc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C18H17FN4O2/c19-15-4-2-13(3-5-15)17(24)14-10-16(22-11-14)18(25)21-6-1-8-23-9-7-20-12-23/h2-5,7,9-12,22H,1,6,8H2,(H,21,25)
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4.68E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382976
PNG
(CHEMBL2030680)
Show SMILES Nc1cccc(Cc2sc(=O)[nH]c2O)c1
Show InChI InChI=1S/C10H10N2O2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-4,13H,5,11H2,(H,12,14)
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7.08E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194827
PNG
(CHEMBL374236 | N-(4-fluorobenzyl)-4-(4-chloropheny...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H12ClF4N3/c19-13-5-3-12(4-6-13)15-9-16(18(21,22)23)26-17(25-15)24-10-11-1-7-14(20)8-2-11/h1-9H,10H2,(H,24,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194820
PNG
(2-amino-4-(3,4-dichlorophenyl)-6-(pyridin-3-yl)nic...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)c(Cl)c2)c1C#N)-c1cccnc1
Show InChI InChI=1S/C17H10Cl2N4/c18-14-4-3-10(6-15(14)19)12-7-16(11-2-1-5-22-9-11)23-17(21)13(12)8-20/h1-7,9H,(H2,21,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194812
PNG
(CHEMBL220287 | N-(4-fluorobenzyl)-4-(3-methoxyphen...)
Show SMILES COc1cccc(c1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O/c1-27-15-4-2-3-13(9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-5-7-14(20)8-6-12/h2-10H,11H2,1H3,(H,24,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194816
PNG
(CHEMBL221219 | N-(4-fluorobenzyl)-4-phenyl-6-(trif...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2ccccc2)cc1
Show InChI InChI=1S/C18H13F4N3/c19-14-8-6-12(7-9-14)11-23-17-24-15(13-4-2-1-3-5-13)10-16(25-17)18(20,21)22/h1-10H,11H2,(H,23,24,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194813
PNG
(CHEMBL221220 | N-(4-fluorobenzyl)-4-(thiophen-2-yl...)
Show SMILES Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)-c2cccs2)cc1
Show InChI InChI=1S/C16H11F4N3S/c17-11-5-3-10(4-6-11)9-21-15-22-12(13-2-1-7-24-13)8-14(23-15)16(18,19)20/h1-8H,9H2,(H,21,22,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant adenosine A1 receptor


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM17149
PNG
(2-imino-thiazolidin-4-one analog, 11 | 4-(5-{[(5Z)...)
Show SMILES NS(=O)(=O)c1ccc(cc1C(F)(F)F)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
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n/an/a 2n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...


Bioorg Med Chem Lett 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
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