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PubMed code 18562199

Compile data set for download or QSAR
Found 18 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))
BDBM50252010
PNG
(2-Furan-2-yl-7-[2-(4'-methoxy-biphenyl-4-yl)-ethyl...)
Show SMILES COc1ccc(cc1)-c1ccc(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
Show InChI InChI=1S/C25H21N7O2/c1-33-19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-31-23-20(15-27-31)24-28-22(21-3-2-14-34-21)30-32(24)25(26)29-23/h2-11,14-15H,12-13H2,1H3,(H2,26,29)
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252063
PNG
(2-Furan-2-yl-7-{2-[4-(6-methyl-pyridin-3-yl)-pheny...)
Show SMILES Cc1ccc(cn1)-c1ccc(CCn2ncc3c4nc(nn4c(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C24H20N8O/c1-15-4-7-18(13-26-15)17-8-5-16(6-9-17)10-11-31-22-19(14-27-31)23-28-21(20-3-2-12-33-20)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252110
PNG
(2-Furan-2-yl-7-[2-(4-pyrazin-2-yl-phenyl)-ethyl]-7...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)-c3cnccn3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H17N9O/c23-22-28-20-16(21-27-19(29-31(21)22)18-2-1-11-32-18)12-26-30(20)10-7-14-3-5-15(6-4-14)17-13-24-8-9-25-17/h1-6,8-9,11-13H,7,10H2,(H2,23,28)
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0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252009
PNG
(7-(2-Biphenyl-4-yl-ethyl)-2-furan-2-yl-7H-pyrazolo...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)-c3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C24H19N7O/c25-24-28-22-19(23-27-21(29-31(23)24)20-7-4-14-32-20)15-26-30(22)13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14-15H,12-13H2,(H2,25,28)
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252210
PNG
(2-Furan-2-yl-7-{2-[2-(1-morpholin-4-yl-ethyl)-quin...)
Show SMILES CC(N1CCOCC1)c1ccc2cc(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)ccc2n1
Show InChI InChI=1S/C27H27N9O2/c1-17(34-10-13-37-14-11-34)21-7-5-19-15-18(4-6-22(19)30-21)8-9-35-25-20(16-29-35)26-31-24(23-3-2-12-38-23)33-36(26)27(28)32-25/h2-7,12,15-17H,8-11,13-14H2,1H3,(H2,28,32)
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1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252061
PNG
(2-Furan-2-yl-7-[2-(4-pyridin-3-yl-phenyl)-ethyl]-7...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)-c3cccnc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H18N8O/c24-23-28-21-18(22-27-20(29-31(22)23)19-4-2-12-32-19)14-26-30(21)11-9-15-5-7-16(8-6-15)17-3-1-10-25-13-17/h1-8,10,12-14H,9,11H2,(H2,24,28)
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252165
PNG
(2-Furan-2-yl-7-(2-{2-[1-(2-methoxy-ethoxy)-ethyl]-...)
Show SMILES COCCOC(C)c1ccc2cc(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)ccc2n1
Show InChI InChI=1S/C26H26N8O3/c1-16(36-13-12-35-2)20-8-6-18-14-17(5-7-21(18)29-20)9-10-33-24-19(15-28-33)25-30-23(22-4-3-11-37-22)32-34(25)26(27)31-24/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H2,27,31)
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252209
PNG
(CHEMBL482138 | {6-[2-(5-Amino-2-furan-2-yl-pyrazol...)
Show SMILES Nc1nc2n(CCc3ccc4nc(ccc4c3)C(=O)N3CCOCC3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C26H23N9O3/c27-26-31-23-18(24-30-22(32-35(24)26)21-2-1-11-38-21)15-28-34(23)8-7-16-3-5-19-17(14-16)4-6-20(29-19)25(36)33-9-12-37-13-10-33/h1-6,11,14-15H,7-10,12-13H2,(H2,27,31)
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252211
PNG
(2-Furan-2-yl-7-[2-(2-morpholin-4-yl-quinolin-6-yl)...)
Show SMILES Nc1nc2n(CCc3ccc4nc(ccc4c3)N3CCOCC3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C25H23N9O2/c26-25-30-23-18(24-29-22(31-34(24)25)20-2-1-11-36-20)15-27-33(23)8-7-16-3-5-19-17(14-16)4-6-21(28-19)32-9-12-35-13-10-32/h1-6,11,14-15H,7-10,12-13H2,(H2,26,30)
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1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252062
PNG
(2-Furan-2-yl-7-{2-[4-(6-methoxy-pyridin-3-yl)-phen...)
Show SMILES COc1ccc(cn1)-c1ccc(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
Show InChI InChI=1S/C24H20N8O2/c1-33-20-9-8-17(13-26-20)16-6-4-15(5-7-16)10-11-31-22-18(14-27-31)23-28-21(19-3-2-12-34-19)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29)
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1.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252166
PNG
(2-Furan-2-yl-7-[2-(2-morpholin-4-ylmethyl-quinolin...)
Show SMILES Nc1nc2n(CCc3ccc4nc(CN5CCOCC5)ccc4c3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C26H25N9O2/c27-26-31-24-20(25-30-23(32-35(25)26)22-2-1-11-37-22)15-28-34(24)8-7-17-3-6-21-18(14-17)4-5-19(29-21)16-33-9-12-36-13-10-33/h1-6,11,14-15H,7-10,12-13,16H2,(H2,27,31)
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2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252113
PNG
(2-Furan-2-yl-7-[2-(2-methyl-quinolin-6-yl)-ethyl]-...)
Show SMILES Cc1ccc2cc(CCn3ncc4c5nc(nn5c(N)nc34)-c3ccco3)ccc2n1
Show InChI InChI=1S/C22H18N8O/c1-13-4-6-15-11-14(5-7-17(15)25-13)8-9-29-20-16(12-24-29)21-26-19(18-3-2-10-31-18)28-30(21)22(23)27-20/h2-7,10-12H,8-9H2,1H3,(H2,23,27)
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2.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252163
PNG
(7-[2-(2-Ethyl-quinolin-6-yl)-ethyl]-2-furan-2-yl-7...)
Show SMILES CCc1ccc2cc(CCn3ncc4c5nc(nn5c(N)nc34)-c3ccco3)ccc2n1
Show InChI InChI=1S/C23H20N8O/c1-2-16-7-6-15-12-14(5-8-18(15)26-16)9-10-30-21-17(13-25-30)22-27-20(19-4-3-11-32-19)29-31(22)23(24)28-21/h3-8,11-13H,2,9-10H2,1H3,(H2,24,28)
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252164
PNG
(2-Furan-2-yl-7-{2-[2-(2-methoxy-ethoxymethyl)-quin...)
Show SMILES COCCOCc1ccc2cc(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)ccc2n1
Show InChI InChI=1S/C25H24N8O3/c1-34-11-12-35-15-18-6-5-17-13-16(4-7-20(17)28-18)8-9-32-23-19(14-27-32)24-29-22(21-3-2-10-36-21)31-33(24)25(26)30-23/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H2,26,30)
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2.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252111
PNG
(2-Furan-2-yl-7-[2-(3-pyridin-3-yl-phenyl)-ethyl]-7...)
Show SMILES Nc1nc2n(CCc3cccc(c3)-c3cccnc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H18N8O/c24-23-28-21-18(22-27-20(29-31(22)23)19-7-3-11-32-19)14-26-30(21)10-8-15-4-1-5-16(12-15)17-6-2-9-25-13-17/h1-7,9,11-14H,8,10H2,(H2,24,28)
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5.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252060
PNG
(2-Furan-2-yl-7-[2-(4'-trifluoromethoxy-biphenyl-4-...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)-c3ccc(OC(F)(F)F)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C25H18F3N7O2/c26-25(27,28)37-18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-12-34-22-19(14-30-34)23-31-21(20-2-1-13-36-20)33-35(23)24(29)32-22/h1-10,13-14H,11-12H2,(H2,29,32)
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7.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252112
PNG
(7-(2-[3,3']Bipyridinyl-6-yl-ethyl)-2-furan-2-yl-7H...)
Show SMILES Nc1nc2n(CCc3ccc(cn3)-c3cccnc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H17N9O/c23-22-28-20-17(21-27-19(29-31(21)22)18-4-2-10-32-18)13-26-30(20)9-7-16-6-5-15(12-25-16)14-3-1-8-24-11-14/h1-6,8,10-13H,7,9H2,(H2,23,28)
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11.4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%