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20 similar compounds to monomer 50202991

Compile data set for download or QSAR
Wt: 521.5
BDBM50202769
Wt: 517.5
BDBM50202983
Wt: 454.4
BDBM50202984
Wt: 483.4
BDBM50202985
Wt: 503.5
BDBM50202986
Purchase
Wt: 473.5
BDBM50202987
Wt: 465.4
BDBM50202988
Wt: 517.5
BDBM50202989
Wt: 465.4
BDBM50202990
Wt: 447.4
BDBM50202992
Wt: 429.4
BDBM50202993
Wt: 463.9
BDBM50202994
Wt: 521.5
BDBM50202995
Wt: 447.4
BDBM50202996
Wt: 445.4
BDBM50202997
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50202769,50202983,50202984,50202985,50202986,50202987,50202988,50202989,50202990,50202992,50202993,50202994,50202995,50202996,50202997   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202994
PNG
(7-{2-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22ClN9O/c23-15-3-5-16(6-4-15)30-10-7-29(8-11-30)9-12-31-20-17(14-25-31)21-26-19(18-2-1-13-33-18)28-32(21)22(24)27-20/h1-6,13-14H,7-12H2,(H2,24,27)
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202990
PNG
(2-(furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2a


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202989
PNG
(2-furan-2-yl-7-(2-{4-[4-(3-methoxy-propoxy)-phenyl...)
Show SMILES COCCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C26H31N9O3/c1-36-15-3-17-37-20-7-5-19(6-8-20)33-12-9-32(10-13-33)11-14-34-24-21(18-28-34)25-29-23(22-4-2-16-38-22)31-35(25)26(27)30-24/h2,4-8,16,18H,3,9-15,17H2,1H3,(H2,27,30)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202985
PNG
(2-furan-2-yl-7-{2-[4-(2,3,4-trifluoro-phenyl)-pipe...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)c(F)c3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H20F3N9O/c23-14-3-4-15(18(25)17(14)24)32-8-5-31(6-9-32)7-10-33-20-13(12-27-33)21-28-19(16-2-1-11-35-16)30-34(21)22(26)29-20/h1-4,11-12H,5-10H2,(H2,26,29)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202996
PNG
(7-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccccc3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22FN9O/c23-16-4-1-2-5-17(16)30-10-7-29(8-11-30)9-12-31-20-15(14-25-31)21-26-19(18-6-3-13-33-18)28-32(21)22(24)27-20/h1-6,13-14H,7-12H2,(H2,24,27)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202769
PNG
(3-(2-(4-(2-fluoro-4-(2-methoxyethoxy)phenyl)pipera...)
Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C25H28FN9O3/c1-36-13-14-37-17-4-5-19(18(26)15-17)33-9-6-32(7-10-33)8-11-34-16-28-21-23(34)30-25(27)35-24(21)29-22(31-35)20-3-2-12-38-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,27,30)
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0.800n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202992
PNG
(7-{2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22FN9O/c23-15-3-5-16(6-4-15)30-10-7-29(8-11-30)9-12-31-20-17(14-25-31)21-26-19(18-2-1-13-33-18)28-32(21)22(24)27-20/h1-6,13-14H,7-12H2,(H2,24,27)
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2a


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202997
PNG
(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(O)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H23N9O2/c23-22-26-20-17(21-25-19(27-31(21)22)18-2-1-13-33-18)14-24-30(20)12-9-28-7-10-29(11-8-28)15-3-5-16(32)6-4-15/h1-6,13-14,32H,7-12H2,(H2,23,26)
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1.30n/an/an/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay


ACS Med Chem Lett 4: 5-6 (2013)


Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202997
PNG
(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(O)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H23N9O2/c23-22-26-20-17(21-25-19(27-31(21)22)18-2-1-13-33-18)14-24-30(20)12-9-28-7-10-29(11-8-28)15-3-5-16(32)6-4-15/h1-6,13-14,32H,7-12H2,(H2,23,26)
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1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202987
PNG
(7-{2-[4-(4-ethoxy-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES CCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C24H27N9O2/c1-2-34-18-7-5-17(6-8-18)31-12-9-30(10-13-31)11-14-32-22-19(16-26-32)23-27-21(20-4-3-15-35-20)29-33(23)24(25)28-22/h3-8,15-16H,2,9-14H2,1H3,(H2,25,28)
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202988
PNG
(7-{2-[4-(3,4-difluoro-phenyl)-piperazin-1-yl]-ethy...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)c(F)c3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21F2N9O/c23-16-4-3-14(12-17(16)24)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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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 stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202983
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-propoxy)-phenyl...)
Show SMILES COC(C)COc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1/C26H31N9O3/c1-18(36-2)17-38-20-7-5-19(6-8-20)33-12-9-32(10-13-33)11-14-34-24-21(16-28-34)25-29-23(22-4-3-15-37-22)31-35(25)26(27)30-24/h3-8,15-16,18H,9-14,17H2,1-2H3,(H2,27,30)
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202993
PNG
(2-furan-2-yl-7-[2-(4-phenyl-piperazin-1-yl)-ethyl]...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H23N9O/c23-22-26-20-17(21-25-19(27-31(21)22)18-7-4-14-32-18)15-24-30(20)13-10-28-8-11-29(12-9-28)16-5-2-1-3-6-16/h1-7,14-15H,8-13H2,(H2,23,26)
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202984
PNG
(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(cc3)C#N)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H22N10O/c24-14-16-3-5-17(6-4-16)31-10-7-30(8-11-31)9-12-32-21-18(15-26-32)22-27-20(19-2-1-13-34-19)29-33(22)23(25)28-21/h1-6,13,15H,7-12H2,(H2,25,28)
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2.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202995
PNG
(2-furan-2-yl-7-{2-[4-(4-methanesulfinylmethoxy-phe...)
Show SMILES CS(=O)COc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1/C24H27N9O3S/c1-37(34)16-36-18-6-4-17(5-7-18)31-11-8-30(9-12-31)10-13-32-22-19(15-26-32)23-27-21(20-3-2-14-35-20)29-33(23)24(25)28-22/h2-7,14-15H,8-13,16H2,1H3,(H2,25,28)
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2.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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2.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting


Bioorg Med Chem Lett 20: 5241-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.138
BindingDB Entry DOI: 10.7270/Q2BP02Z0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>996n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine A1 receptor


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.00E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 5241-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.138
BindingDB Entry DOI: 10.7270/Q2BP02Z0
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine A3 receptor


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A1 receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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1.47E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine A1 receptor


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2b


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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>1.70E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 after 45 mins


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 after 45 mins


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 after 28 mins


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair