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PubMed code 20405927

Compile data set for download or QSAR
Found 13 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))
BDBM50318241
PNG
((4,6-dimethylpyrimidin-2-ylamino)(2-(5-fluoro-1H-i...)
Show SMILES Cc1cc(C)nc(NC(N)=NCCc2c[nH]c3ccc(F)cc23)n1 |w:10.10|
Show InChI InChI=1S/C17H19FN6/c1-10-7-11(2)23-17(22-10)24-16(19)20-6-5-12-9-21-15-4-3-13(18)8-14(12)15/h3-4,7-9,21H,5-6H2,1-2H3,(H3,19,20,22,23,24)
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PubMed
200n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318244
PNG
((R)-N-(3-phenyl-1H-1,2,4-triazol-5-yl)-2-(m-tolylo...)
Show SMILES C[C@@H](Oc1cccc(C)c1)C(=O)Nc1nnc([nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C18H18N4O2/c1-12-7-6-10-15(11-12)24-13(2)17(23)20-18-19-16(21-22-18)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,19,20,21,22,23)/t13-/m1/s1
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200n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318243
PNG
((4,6-dimethylpyrimidin-2-ylamino)(2-(thiophen-3-yl...)
Show SMILES Cc1cc(C)nc(NC(N)=NCCc2ccsc2)n1 |w:10.10|
Show InChI InChI=1S/C13H17N5S/c1-9-7-10(2)17-13(16-9)18-12(14)15-5-3-11-4-6-19-8-11/h4,6-8H,3,5H2,1-2H3,(H3,14,15,16,17,18)
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400n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM57851
PNG
(1-(4,6-dimethyl-2-pyrimidinyl)-2-[2-(1H-indol-3-yl...)
Show SMILES Cc1cc(C)nc(NC(N)=NCCc2c[nH]c3ccccc23)n1 |w:10.10|
Show InChI InChI=1S/C17H20N6/c1-11-9-12(2)22-17(21-11)23-16(18)19-8-7-13-10-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H3,18,19,21,22,23)
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400n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318251
PNG
((4,6-dimethylpyrimidin-2-ylamino)(2-(6-methoxy-1H-...)
Show SMILES COc1ccc2c(CCN=C(N)Nc3nc(C)cc(C)n3)c[nH]c2c1 |w:9.8|
Show InChI InChI=1S/C18H22N6O/c1-11-8-12(2)23-18(22-11)24-17(19)20-7-6-13-10-21-16-9-14(25-3)4-5-15(13)16/h4-5,8-10,21H,6-7H2,1-3H3,(H3,19,20,22,23,24)
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600n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50153337
PNG
((4,6-dimethylpyrimidin-2-ylamino)(4-methoxypheneth...)
Show SMILES COc1ccc(CCNC(N)=Nc2nc(C)cc(C)n2)cc1 |w:11.11|
Show InChI InChI=1S/C16H21N5O/c1-11-10-12(2)20-16(19-11)21-15(17)18-9-8-13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20,21)
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900n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318245
PNG
(1,3-dimethyl-8-(m-tolylamino)-1H-purine-2,6(3H,7H)...)
Show SMILES Cc1cccc(Nc2nc3n(C)c(=O)n(C)c(=O)c3[nH]2)c1
Show InChI InChI=1S/C14H15N5O2/c1-8-5-4-6-9(7-8)15-13-16-10-11(17-13)18(2)14(21)19(3)12(10)20/h4-7H,1-3H3,(H2,15,16,17)
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1.20E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318246
PNG
(CHEMBL1097073 | N-(4,6-dimethylpyrimidin-2-yl)-6-m...)
Show SMILES Cc1ccc2nc(Nc3nc(C)cc(C)n3)[nH]c2c1
Show InChI InChI=1S/C14H15N5/c1-8-4-5-11-12(6-8)18-14(17-11)19-13-15-9(2)7-10(3)16-13/h4-7H,1-3H3,(H2,15,16,17,18,19)
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PubMed
1.30E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318247
PNG
(2-amino-7-methoxy-4-(pyridin-4-yl)dibenzo[b,d]fura...)
Show SMILES COc1ccc2c(c1)oc1c(-c3ccncc3)c(C#N)c(N)c(C#N)c21
Show InChI InChI=1S/C20H12N4O2/c1-25-12-2-3-13-16(8-12)26-20-17(11-4-6-24-7-5-11)14(9-21)19(23)15(10-22)18(13)20/h2-8H,23H2,1H3
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2.70E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318244
PNG
((R)-N-(3-phenyl-1H-1,2,4-triazol-5-yl)-2-(m-tolylo...)
Show SMILES C[C@@H](Oc1cccc(C)c1)C(=O)Nc1nnc([nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C18H18N4O2/c1-12-7-6-10-15(11-12)24-13(2)17(23)20-18-19-16(21-22-18)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,19,20,21,22,23)/t13-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318250
PNG
(6-(3,4-dimethoxyphenyl)-2-(phenylamino)pyrimidin-4...)
Show SMILES COc1ccc(cc1OC)-c1cc(=O)[nH]c(Nc2ccccc2)n1
Show InChI InChI=1S/C18H17N3O3/c1-23-15-9-8-12(10-16(15)24-2)14-11-17(22)21-18(20-14)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,19,20,21,22)
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3.60E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318248
PNG
((2-(1H-indol-3-yl)ethylamino)(pyrimidin-2-ylamino)...)
Show SMILES NC(Nc1ncccn1)=NCCc1c[nH]c2ccccc12 |w:9.10|
Show InChI InChI=1S/C15H16N6/c16-14(21-15-18-7-3-8-19-15)17-9-6-11-10-20-13-5-2-1-4-12(11)13/h1-5,7-8,10,20H,6,9H2,(H3,16,17,18,19,21)
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5.90E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50318249
PNG
((E)-N-(amino(4-methylquinazolin-2-ylamino)methylen...)
Show SMILES CNc1ccccc1C(=O)NC(N)=Nc1nc(C)c2ccccc2n1 |w:13.14|
Show InChI InChI=1S/C18H18N6O/c1-11-12-7-3-6-10-15(12)22-18(21-11)24-17(19)23-16(25)13-8-4-5-9-14(13)20-2/h3-10,20H,1-2H3,(H3,19,21,22,23,24,25)
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8.80E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting


J Med Chem 53: 3748-55 (2010)


Article DOI: 10.1021/jm100240h
BindingDB Entry DOI: 10.7270/Q2G16100
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%