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PubMed code 18406614

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
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))
BDBM50377448
PNG
(CHEMBL405234)
Show SMILES OCCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3O2S2/c17-5-4-14-13-15-8-3-7-20-12(8)10(16-13)11(18)9-2-1-6-19-9/h1-3,6-7,17H,4-5H2,(H,14,15,16)
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4.30n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377447
PNG
(CHEMBL405235)
Show SMILES OCCCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C14H13N3O2S2/c18-6-2-5-15-14-16-9-4-8-21-13(9)11(17-14)12(19)10-3-1-7-20-10/h1,3-4,7-8,18H,2,5-6H2,(H,15,16,17)
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8.10n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377470
PNG
(CHEMBL406932)
Show SMILES FC(F)(F)c1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2OS2/c13-12(14,15)11-16-6-3-5-20-10(6)8(17-11)9(18)7-2-1-4-19-7/h1-5H
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11n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377448
PNG
(CHEMBL405234)
Show SMILES OCCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3O2S2/c17-5-4-14-13-15-8-3-7-20-12(8)10(16-13)11(18)9-2-1-6-19-9/h1-3,6-7,17H,4-5H2,(H,14,15,16)
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14n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377465
PNG
(CHEMBL407326)
Show SMILES CCc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H10N2OS2/c1-2-10-14-8-5-7-18-13(8)11(15-10)12(16)9-4-3-6-17-9/h3-7H,2H2,1H3
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16n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377467
PNG
(CHEMBL408703)
Show SMILES Cc1ccc(o1)C(=O)c1nc(nc2ccsc12)C(F)(F)F
Show InChI InChI=1S/C13H7F3N2O2S/c1-6-2-3-8(20-6)10(19)9-11-7(4-5-21-11)17-12(18-9)13(14,15)16/h2-5H,1H3
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22n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377453
PNG
(CHEMBL405026)
Show SMILES Nc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C11H7N3OS2/c12-11-13-6-3-5-17-10(6)8(14-11)9(15)7-2-1-4-16-7/h1-5H,(H2,12,13,14)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377451
PNG
(CHEMBL404985)
Show SMILES CCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3OS2/c1-2-14-13-15-8-5-7-19-12(8)10(16-13)11(17)9-4-3-6-18-9/h3-7H,2H2,1H3,(H,14,15,16)
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25n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377449
PNG
(CHEMBL264433)
Show SMILES O=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
Show InChI InChI=1S/C18H13N3OS2/c22-16(14-7-4-9-23-14)15-17-13(8-10-24-17)20-18(21-15)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20,21)
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25n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377466
PNG
(CHEMBL259283)
Show SMILES Cc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H8N2OS2/c1-7-13-8-4-6-17-12(8)10(14-7)11(15)9-3-2-5-16-9/h2-6H,1H3
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29n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377468
PNG
(CHEMBL409547)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccoc2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2O2S/c13-12(14,15)11-16-7-2-4-20-10(7)8(17-11)9(18)6-1-3-19-5-6/h1-5H
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30n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377447
PNG
(CHEMBL405235)
Show SMILES OCCCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C14H13N3O2S2/c18-6-2-5-15-14-16-9-4-8-21-13(9)11(17-14)12(19)10-3-1-7-20-10/h1,3-4,7-8,18H,2,5-6H2,(H,15,16,17)
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32n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377460
PNG
(CHEMBL410498)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccco2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2O2S/c13-12(14,15)11-16-6-3-5-20-10(6)8(17-11)9(18)7-2-1-4-19-7/h1-5H
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33n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377452
PNG
(CHEMBL264435)
Show SMILES NNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C11H8N4OS2/c12-15-11-13-6-3-5-18-10(6)8(14-11)9(16)7-2-1-4-17-7/h1-5H,12H2,(H,13,14,15)
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33n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377450
PNG
(CHEMBL264436)
Show SMILES CN(C)c1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3OS2/c1-16(2)13-14-8-5-7-19-12(8)10(15-13)11(17)9-4-3-6-18-9/h3-7H,1-2H3
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49n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377469
PNG
(CHEMBL258589)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccsc2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2OS2/c13-12(14,15)11-16-7-2-4-20-10(7)8(17-11)9(18)6-1-3-19-5-6/h1-5H
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56n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377452
PNG
(CHEMBL264435)
Show SMILES NNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C11H8N4OS2/c12-15-11-13-6-3-5-18-10(6)8(14-11)9(16)7-2-1-4-17-7/h1-5H,12H2,(H,13,14,15)
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60n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377446
PNG
((S,R)-MEFLOQUINE)
Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
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61n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377464
PNG
(CHEMBL260547)
Show SMILES COc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H8N2O2S2/c1-16-12-13-7-4-6-18-11(7)9(14-12)10(15)8-3-2-5-17-8/h2-6H,1H3
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80n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377456
PNG
(CHEMBL405028)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccccc2)c2sccc2n1
Show InChI InChI=1S/C14H7F3N2OS/c15-14(16,17)13-18-9-6-7-21-12(9)10(19-13)11(20)8-4-2-1-3-5-8/h1-7H
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92n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377451
PNG
(CHEMBL404985)
Show SMILES CCNc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3OS2/c1-2-14-13-15-8-5-7-19-12(8)10(16-13)11(17)9-4-3-6-18-9/h3-7H,2H2,1H3,(H,14,15,16)
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107n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377471
PNG
(CHEMBL411922)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccc[nH]2)c2sccc2n1
Show InChI InChI=1S/C12H6F3N3OS/c13-12(14,15)11-17-7-3-5-20-10(7)8(18-11)9(19)6-2-1-4-16-6/h1-5,16H
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118n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377454
PNG
((R,R)-MEFLOQUINE)
Show SMILES O[C@@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m1/s1
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124n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377453
PNG
(CHEMBL405026)
Show SMILES Nc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C11H7N3OS2/c12-11-13-6-3-5-17-10(6)8(14-11)9(15)7-2-1-4-16-7/h1-5H,(H2,12,13,14)
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181n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377446
PNG
((S,R)-MEFLOQUINE)
Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
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255n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377467
PNG
(CHEMBL408703)
Show SMILES Cc1ccc(o1)C(=O)c1nc(nc2ccsc12)C(F)(F)F
Show InChI InChI=1S/C13H7F3N2O2S/c1-6-2-3-8(20-6)10(19)9-11-7(4-5-21-11)17-12(18-9)13(14,15)16/h2-5H,1H3
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295n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377468
PNG
(CHEMBL409547)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccoc2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2O2S/c13-12(14,15)11-16-7-2-4-20-10(7)8(17-11)9(18)6-1-3-19-5-6/h1-5H
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316n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377459
PNG
(CHEMBL260758)
Show SMILES FC(F)(F)c1nc(C(=O)c2nccs2)c2sccc2n1
Show InChI InChI=1S/C11H4F3N3OS2/c12-11(13,14)10-16-5-1-3-19-8(5)6(17-10)7(18)9-15-2-4-20-9/h1-4H
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335n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377465
PNG
(CHEMBL407326)
Show SMILES CCc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H10N2OS2/c1-2-10-14-8-5-7-18-13(8)11(15-10)12(16)9-4-3-6-17-9/h3-7H,2H2,1H3
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400n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377470
PNG
(CHEMBL406932)
Show SMILES FC(F)(F)c1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2OS2/c13-12(14,15)11-16-6-3-5-20-10(6)8(17-11)9(18)7-2-1-4-19-7/h1-5H
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430n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377472
PNG
(CHEMBL264699)
Show SMILES FC(F)(F)c1nc(C(=O)c2cccnc2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-3-5-21-11(8)9(19-12)10(20)7-2-1-4-17-6-7/h1-6H
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435n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377460
PNG
(CHEMBL410498)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccco2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2O2S/c13-12(14,15)11-16-6-3-5-20-10(6)8(17-11)9(18)7-2-1-4-19-7/h1-5H
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471n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377466
PNG
(CHEMBL259283)
Show SMILES Cc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H8N2OS2/c1-7-13-8-4-6-17-12(8)10(14-7)11(15)9-3-2-5-16-9/h2-6H,1H3
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487n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377464
PNG
(CHEMBL260547)
Show SMILES COc1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C12H8N2O2S2/c1-16-12-13-7-4-6-18-11(7)9(14-12)10(15)8-3-2-5-17-8/h2-6H,1H3
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710n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377454
PNG
((R,R)-MEFLOQUINE)
Show SMILES O[C@@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m1/s1
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1.22E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377456
PNG
(CHEMBL405028)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccccc2)c2sccc2n1
Show InChI InChI=1S/C14H7F3N2OS/c15-14(16,17)13-18-9-6-7-21-12(9)10(19-13)11(20)8-4-2-1-3-5-8/h1-7H
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1.36E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377461
PNG
(CHEMBL405027)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccncc2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-3-6-21-11(8)9(19-12)10(20)7-1-4-17-5-2-7/h1-6H
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1.38E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377450
PNG
(CHEMBL264436)
Show SMILES CN(C)c1nc(C(=O)c2cccs2)c2sccc2n1
Show InChI InChI=1S/C13H11N3OS2/c1-16(2)13-14-8-5-7-19-12(8)10(15-13)11(17)9-4-3-6-18-9/h3-7H,1-2H3
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1.46E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377449
PNG
(CHEMBL264433)
Show SMILES O=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
Show InChI InChI=1S/C18H13N3OS2/c22-16(14-7-4-9-23-14)15-17-13(8-10-24-17)20-18(21-15)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20,21)
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1.73E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377463
PNG
((S,S)-MEFLOQUINE)
Show SMILES O[C@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
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2.53E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377462
PNG
(CHEMBL265465)
Show SMILES OC(c1ccccc1)c1nc(nc2ccsc12)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2OS/c15-14(16,17)13-18-9-6-7-21-12(9)10(19-13)11(20)8-4-2-1-3-5-8/h1-7,11,20H
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3.06E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377471
PNG
(CHEMBL411922)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccc[nH]2)c2sccc2n1
Show InChI InChI=1S/C12H6F3N3OS/c13-12(14,15)11-17-7-3-5-20-10(7)8(18-11)9(19)6-2-1-4-16-6/h1-5,16H
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3.47E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377469
PNG
(CHEMBL258589)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccsc2)c2sccc2n1
Show InChI InChI=1S/C12H5F3N2OS2/c13-12(14,15)11-16-7-2-4-20-10(7)8(17-11)9(18)6-1-3-19-5-6/h1-5H
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4.22E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377472
PNG
(CHEMBL264699)
Show SMILES FC(F)(F)c1nc(C(=O)c2cccnc2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-3-5-21-11(8)9(19-12)10(20)7-2-1-4-17-6-7/h1-6H
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4.48E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377459
PNG
(CHEMBL260758)
Show SMILES FC(F)(F)c1nc(C(=O)c2nccs2)c2sccc2n1
Show InChI InChI=1S/C11H4F3N3OS2/c12-11(13,14)10-16-5-1-3-19-8(5)6(17-10)7(18)9-15-2-4-20-9/h1-4H
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5.46E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377455
PNG
(CHEMBL264698)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccccn2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-4-6-21-11(8)9(19-12)10(20)7-3-1-2-5-17-7/h1-6H
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5.74E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377457
PNG
(CHEMBL265464)
Show SMILES OC(c1ccccc1)c1nc(nc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)15-20-12-9-5-4-8-11(12)13(21-15)14(22)10-6-2-1-3-7-10/h1-9,14,22H
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6.49E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50151865
PNG
(CHEMBL172 | MEFLOQUINE)
Show SMILES O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
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6.55E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377463
PNG
((S,S)-MEFLOQUINE)
Show SMILES O[C@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
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8.61E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50377458
PNG
(CHEMBL408869)
Show SMILES OC(c1ccccc1)c1cc(nc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C17H12F3NO/c18-17(19,20)15-10-13(12-8-4-5-9-14(12)21-15)16(22)11-6-2-1-3-7-11/h1-10,16,22H
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9.52E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50151865
PNG
(CHEMBL172 | MEFLOQUINE)
Show SMILES O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377461
PNG
(CHEMBL405027)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccncc2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-3-6-21-11(8)9(19-12)10(20)7-1-4-17-5-2-7/h1-6H
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1.45E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377458
PNG
(CHEMBL408869)
Show SMILES OC(c1ccccc1)c1cc(nc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C17H12F3NO/c18-17(19,20)15-10-13(12-8-4-5-9-14(12)21-15)16(22)11-6-2-1-3-7-11/h1-10,16,22H
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1.65E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377455
PNG
(CHEMBL264698)
Show SMILES FC(F)(F)c1nc(C(=O)c2ccccn2)c2sccc2n1
Show InChI InChI=1S/C13H6F3N3OS/c14-13(15,16)12-18-8-4-6-21-11(8)9(19-12)10(20)7-3-1-2-5-17-7/h1-6H
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1.75E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377462
PNG
(CHEMBL265465)
Show SMILES OC(c1ccccc1)c1nc(nc2ccsc12)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2OS/c15-14(16,17)13-18-9-6-7-21-12(9)10(19-13)11(20)8-4-2-1-3-5-8/h1-7,11,20H
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>1.00E+5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377457
PNG
(CHEMBL265464)
Show SMILES OC(c1ccccc1)c1nc(nc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)15-20-12-9-5-4-8-11(12)13(21-15)14(22)10-6-2-1-3-7-10/h1-9,14,22H
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>1.00E+5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 18: 2916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.075
BindingDB Entry DOI: 10.7270/Q2BR8T25
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%