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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50005355   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491458
PNG
(CHEMBL2381774)
Show SMILES CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C20H21N7O3/c1-2-4-16(28)30-14-8-6-13(7-9-14)10-11-22-19-24-18(21)27-20(25-19)23-17(26-27)15-5-3-12-29-15/h3,5-9,12H,2,4,10-11H2,1H3,(H3,21,22,23,24,25,26)
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n/an/a 30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491458
PNG
(CHEMBL2381774)
Show SMILES CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C20H21N7O3/c1-2-4-16(28)30-14-8-6-13(7-9-14)10-11-22-19-24-18(21)27-20(25-19)23-17(26-27)15-5-3-12-29-15/h3,5-9,12H,2,4,10-11H2,1H3,(H3,21,22,23,24,25,26)
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n/an/a 30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491465
PNG
(CHEMBL2381773)
Show SMILES CC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C18H17N7O3/c1-11(26)28-13-6-4-12(5-7-13)8-9-20-17-22-16(19)25-18(23-17)21-15(24-25)14-3-2-10-27-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22,23,24)
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n/an/a 39n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491465
PNG
(CHEMBL2381773)
Show SMILES CC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C18H17N7O3/c1-11(26)28-13-6-4-12(5-7-13)8-9-20-17-22-16(19)25-18(23-17)21-15(24-25)14-3-2-10-27-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22,23,24)
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n/an/a 39n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491462
PNG
(CHEMBL2381761)
Show SMILES Nc1nc(OCCc2ccccc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H14N6O2/c17-14-19-16(24-10-8-11-5-2-1-3-6-11)20-15-18-13(21-22(14)15)12-7-4-9-23-12/h1-7,9H,8,10H2,(H2,17,18,19,20,21)
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n/an/a 41n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491462
PNG
(CHEMBL2381761)
Show SMILES Nc1nc(OCCc2ccccc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H14N6O2/c17-14-19-16(24-10-8-11-5-2-1-3-6-11)20-15-18-13(21-22(14)15)12-7-4-9-23-12/h1-7,9H,8,10H2,(H2,17,18,19,20,21)
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n/an/a 41n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/a 42n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/a 42n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491457
PNG
(CHEMBL2381770)
Show SMILES CCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C22H25N7O4/c1-2-31-18(30)6-4-13-32-16-9-7-15(8-10-16)11-12-24-21-26-20(23)29-22(27-21)25-19(28-29)17-5-3-14-33-17/h3,5,7-10,14H,2,4,6,11-13H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 50n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491457
PNG
(CHEMBL2381770)
Show SMILES CCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C22H25N7O4/c1-2-31-18(30)6-4-13-32-16-9-7-15(8-10-16)11-12-24-21-26-20(23)29-22(27-21)25-19(28-29)17-5-3-14-33-17/h3,5,7-10,14H,2,4,6,11-13H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 50n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491459
PNG
(CHEMBL2381760)
Show SMILES Nc1nc(NCCc2ccc(Br)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H14BrN7O/c17-11-5-3-10(4-6-11)7-8-19-15-21-14(18)24-16(22-15)20-13(23-24)12-2-1-9-25-12/h1-6,9H,7-8H2,(H3,18,19,20,21,22,23)
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n/an/a 182n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491456
PNG
(CHEMBL2381757)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C26H33N7O3/c1-2-3-4-5-6-7-8-11-22(34)36-20-14-12-19(13-15-20)16-17-28-25-30-24(27)33-26(31-25)29-23(32-33)21-10-9-18-35-21/h9-10,12-15,18H,2-8,11,16-17H2,1H3,(H3,27,28,29,30,31,32)
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n/an/a 182n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491456
PNG
(CHEMBL2381757)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C26H33N7O3/c1-2-3-4-5-6-7-8-11-22(34)36-20-14-12-19(13-15-20)16-17-28-25-30-24(27)33-26(31-25)29-23(32-33)21-10-9-18-35-21/h9-10,12-15,18H,2-8,11,16-17H2,1H3,(H3,27,28,29,30,31,32)
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n/an/a 182n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491459
PNG
(CHEMBL2381760)
Show SMILES Nc1nc(NCCc2ccc(Br)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H14BrN7O/c17-11-5-3-10(4-6-11)7-8-19-15-21-14(18)24-16(22-15)20-13(23-24)12-2-1-9-25-12/h1-6,9H,7-8H2,(H3,18,19,20,21,22,23)
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n/an/a 182n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491448
PNG
(CHEMBL2381762)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-c1ccco1
Show InChI InChI=1S/C18H18N6O2/c1-24-16(13-3-2-10-26-13)21-14-15(19)22-18(23-17(14)24)20-9-8-11-4-6-12(25)7-5-11/h2-7,10,25H,8-9H2,1H3,(H3,19,20,22,23)
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n/an/a 2.63E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491448
PNG
(CHEMBL2381762)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-c1ccco1
Show InChI InChI=1S/C18H18N6O2/c1-24-16(13-3-2-10-26-13)21-14-15(19)22-18(23-17(14)24)20-9-8-11-4-6-12(25)7-5-11/h2-7,10,25H,8-9H2,1H3,(H3,19,20,22,23)
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n/an/a 2.63E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491455
PNG
(CHEMBL2381767)
Show SMILES CCOC(=O)CCCOc1ccc(\C=C\c2nc3n(CC)c(=O)n(CC)c(=O)c3n2C)cc1OC
Show InChI InChI=1S/C25H32N4O6/c1-6-28-23-22(24(31)29(7-2)25(28)32)27(4)20(26-23)14-12-17-11-13-18(19(16-17)33-5)35-15-9-10-21(30)34-8-3/h11-14,16H,6-10,15H2,1-5H3/b14-12+
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n/an/a 4.37E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491455
PNG
(CHEMBL2381767)
Show SMILES CCOC(=O)CCCOc1ccc(\C=C\c2nc3n(CC)c(=O)n(CC)c(=O)c3n2C)cc1OC
Show InChI InChI=1S/C25H32N4O6/c1-6-28-23-22(24(31)29(7-2)25(28)32)27(4)20(26-23)14-12-17-11-13-18(19(16-17)33-5)35-15-9-10-21(30)34-8-3/h11-14,16H,6-10,15H2,1-5H3/b14-12+
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n/an/a 4.37E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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n/an/a 5.25E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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n/an/a 5.25E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491454
PNG
(CHEMBL2381758)
Show SMILES CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)-n2nccn2)cc1
Show InChI InChI=1S/C22H27N9O3/c1-3-33-17(32)5-4-14-34-16-8-6-15(7-9-16)10-11-24-21-28-19(23)18-20(29-21)30(2)22(27-18)31-25-12-13-26-31/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H3,23,24,28,29)
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n/an/a 9.12E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491454
PNG
(CHEMBL2381758)
Show SMILES CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)-n2nccn2)cc1
Show InChI InChI=1S/C22H27N9O3/c1-3-33-17(32)5-4-14-34-16-8-6-15(7-9-16)10-11-24-21-28-19(23)18-20(29-21)30(2)22(27-18)31-25-12-13-26-31/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H3,23,24,28,29)
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n/an/a 9.12E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491449
PNG
(CHEMBL2381763)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-n1nccn1
Show InChI InChI=1S/C16H17N9O/c1-24-14-12(21-16(24)25-19-8-9-20-25)13(17)22-15(23-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,26H,6-7H2,1H3,(H3,17,18,22,23)
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n/an/a 9.77E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491464
PNG
(CHEMBL2381759)
Show SMILES CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)-n2nccn2)cc1
Show InChI InChI=1S/C20H23N9O2/c1-3-4-15(30)31-14-7-5-13(6-8-14)9-10-22-19-26-17(21)16-18(27-19)28(2)20(25-16)29-23-11-12-24-29/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,21,22,26,27)
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n/an/a 9.77E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491449
PNG
(CHEMBL2381763)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-n1nccn1
Show InChI InChI=1S/C16H17N9O/c1-24-14-12(21-16(24)25-19-8-9-20-25)13(17)22-15(23-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,26H,6-7H2,1H3,(H3,17,18,22,23)
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n/an/a 9.77E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491464
PNG
(CHEMBL2381759)
Show SMILES CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)-n2nccn2)cc1
Show InChI InChI=1S/C20H23N9O2/c1-3-4-15(30)31-14-7-5-13(6-8-14)9-10-22-19-26-17(21)16-18(27-19)28(2)20(25-16)29-23-11-12-24-29/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,21,22,26,27)
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n/an/a 9.77E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491463
PNG
(CHEMBL2381768)
Show SMILES CCn1c2nc(\C=C\c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C30H41N5O7/c1-6-34-28-27(29(38)35(7-2)30(34)39)33(3)24(32-28)17-15-21-14-16-22(23(20-21)40-4)42-19-11-12-25(36)31-18-10-8-9-13-26(37)41-5/h14-17,20H,6-13,18-19H2,1-5H3,(H,31,36)/b17-15+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491452
PNG
(CHEMBL2381771)
Show SMILES CCOC(=O)CCCNc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H25N7O4/c1-2-32-18(31)6-3-12-24-21-26-20(23-13-11-15-7-9-16(30)10-8-15)27-22-25-19(28-29(21)22)17-5-4-14-33-17/h4-5,7-10,14,30H,2-3,6,11-13H2,1H3,(H2,23,24,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491461
PNG
(CHEMBL2381764)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-n1ccnn1
Show InChI InChI=1S/C16H17N9O/c1-24-14-12(20-16(24)25-9-8-19-23-25)13(17)21-15(22-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,26H,6-7H2,1H3,(H3,17,18,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491460
PNG
(CHEMBL2381766)
Show SMILES CCn1c2nc(\C=C\c3ccc(O)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491463
PNG
(CHEMBL2381768)
Show SMILES CCn1c2nc(\C=C\c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C30H41N5O7/c1-6-34-28-27(29(38)35(7-2)30(34)39)33(3)24(32-28)17-15-21-14-16-22(23(20-21)40-4)42-19-11-12-25(36)31-18-10-8-9-13-26(37)41-5/h14-17,20H,6-13,18-19H2,1-5H3,(H,31,36)/b17-15+
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n/an/a 1.10E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491460
PNG
(CHEMBL2381766)
Show SMILES CCn1c2nc(\C=C\c3ccc(O)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+
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n/an/a 1.20E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491452
PNG
(CHEMBL2381771)
Show SMILES CCOC(=O)CCCNc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H25N7O4/c1-2-32-18(31)6-3-12-24-21-26-20(23-13-11-15-7-9-16(30)10-8-15)27-22-25-19(28-29(21)22)17-5-4-14-33-17/h4-5,7-10,14,30H,2-3,6,11-13H2,1H3,(H2,23,24,25,26,27,28)
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n/an/a 2.57E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491461
PNG
(CHEMBL2381764)
Show SMILES Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)-n1ccnn1
Show InChI InChI=1S/C16H17N9O/c1-24-14-12(20-16(24)25-9-8-19-23-25)13(17)21-15(22-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,26H,6-7H2,1H3,(H3,17,18,21,22)
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n/an/a 5.50E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491451
PNG
(CHEMBL2381769)
Show SMILES CCn1c2nc(\C=C\c3ccc(OCCCC(=O)NCCCCCCCCCCCC(=O)OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C36H53N5O7/c1-6-40-34-33(35(44)41(7-2)36(40)45)39(3)30(38-34)23-21-27-20-22-28(29(26-27)46-4)48-25-17-18-31(42)37-24-16-14-12-10-8-9-11-13-15-19-32(43)47-5/h20-23,26H,6-19,24-25H2,1-5H3,(H,37,42)/b23-21+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491450
PNG
(CHEMBL2381772)
Show SMILES CCOC(=O)CCCNc1nc(NCCc2ccc(OCCCC(=O)OCC)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C28H35N7O6/c1-3-38-23(36)9-5-16-30-27-32-26(33-28-31-25(34-35(27)28)22-8-6-19-41-22)29-17-15-20-11-13-21(14-12-20)40-18-7-10-24(37)39-4-2/h6,8,11-14,19H,3-5,7,9-10,15-18H2,1-2H3,(H2,29,30,31,32,33,34)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491451
PNG
(CHEMBL2381769)
Show SMILES CCn1c2nc(\C=C\c3ccc(OCCCC(=O)NCCCCCCCCCCCC(=O)OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C36H53N5O7/c1-6-40-34-33(35(44)41(7-2)36(40)45)39(3)30(38-34)23-21-27-20-22-28(29(26-27)46-4)48-25-17-18-31(42)37-24-16-14-12-10-8-9-11-13-15-19-32(43)47-5/h20-23,26H,6-19,24-25H2,1-5H3,(H,37,42)/b23-21+
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n/an/a<1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491453
PNG
(CHEMBL2381765)
Show SMILES Cn1cnc2c(N)nc(NCCc3ccc(O)cc3)nc12
Show InChI InChI=1S/C14H16N6O/c1-20-8-17-11-12(15)18-14(19-13(11)20)16-7-6-9-2-4-10(21)5-3-9/h2-5,8,21H,6-7H2,1H3,(H3,15,16,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491450
PNG
(CHEMBL2381772)
Show SMILES CCOC(=O)CCCNc1nc(NCCc2ccc(OCCCC(=O)OCC)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C28H35N7O6/c1-3-38-23(36)9-5-16-30-27-32-26(33-28-31-25(34-35(27)28)22-8-6-19-41-22)29-17-15-20-11-13-21(14-12-20)40-18-7-10-24(37)39-4-2/h6,8,11-14,19H,3-5,7,9-10,15-18H2,1-2H3,(H2,29,30,31,32,33,34)
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n/an/a<1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50491453
PNG
(CHEMBL2381765)
Show SMILES Cn1cnc2c(N)nc(NCCc3ccc(O)cc3)nc12
Show InChI InChI=1S/C14H16N6O/c1-20-8-17-11-12(15)18-14(19-13(11)20)16-7-6-9-2-4-10(21)5-3-9/h2-5,8,21H,6-7H2,1H3,(H3,15,16,18,19)
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n/an/a<1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair