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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'el maatougui' and Initial = 'a'   
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 A2b


(Homo sapiens (Human))
BDBM50268107
PNG
(CHEMBL485862 | CHEMBL500634 | N-(2-(2-phenyl-6-(4-...)
Show SMILES CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N1CCN(CCCc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)
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0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human A2B receptor


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159502
PNG
(CHEMBL3786849)
Show SMILES CC(=O)NCCNc1nc(nc2nc([nH]c12)C(=O)N1CCN(CCCc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C29H34N8O2/c1-21(38)30-14-15-31-26-24-27(34-25(33-26)23-12-6-3-7-13-23)35-28(32-24)29(39)37-19-17-36(18-20-37)16-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13H,8,11,14-20H2,1H3,(H,30,38)(H2,31,32,33,34,35)
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0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]OSIP339391 from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 60 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
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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1.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human Adenosine A2A receptor expressed in HeLa cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
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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1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]ZM2421385 from adenosine A2A receptor expressed in human HeLa cell membranes incubated for 30 mins by scintillation counting meth...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086170
PNG
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]IABOPX from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 3 hrs


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086170
PNG
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human A2B receptor


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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2.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells after 60 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424511
PNG
(CHEMBL2311741)
Show SMILES COc1cccc(c1)-c1cc(NC(C)=O)nc(n1)-c1cccc(OC)c1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-6-4-8-16(10-14)25-2)22-20(23-19)15-7-5-9-17(11-15)26-3/h4-12H,1-3H3,(H,21,22,23,24)
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2.80n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335734
PNG
(CHEMBL1650379 | N-2,6-dibenzo[d][1,3]dioxol-6-yl)p...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccc2OCOc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C20H15N3O5/c1-11(24)21-19-8-14(12-2-4-15-17(6-12)27-9-25-15)22-20(23-19)13-3-5-16-18(7-13)28-10-26-16/h2-8H,9-10H2,1H3,(H,21,22,23,24)
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3.30n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159488
PNG
(CHEMBL3787197)
Show SMILES CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccco1 |c:6|
Show InChI InChI=1S/C19H19N3O3/c1-11(2)25-18(23)16-12(3)20-19-21-13-7-4-5-8-14(13)22(19)17(16)15-9-6-10-24-15/h4-11,17H,1-3H3,(H,20,21)
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3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159488
PNG
(CHEMBL3787197)
Show SMILES CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccco1 |c:6|
Show InChI InChI=1S/C19H19N3O3/c1-11(2)25-18(23)16-12(3)20-19-21-13-7-4-5-8-14(13)22(19)17(16)15-9-6-10-24-15/h4-11,17H,1-3H3,(H,20,21)
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3.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
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3.60n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424514
PNG
(CHEMBL2312110)
Show SMILES COc1ccc(cc1OC)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C22H23N3O5/c1-13(26)23-21-12-16(14-6-8-17(27-2)19(10-14)29-4)24-22(25-21)15-7-9-18(28-3)20(11-15)30-5/h6-12H,1-5H3,(H,23,24,25,26)
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5.20n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335731
PNG
(CHEMBL1650376 | N-2,6-bis2,4-dimethoxyphenyl)pyrim...)
Show SMILES COc1ccc(c(OC)c1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1OC
Show InChI InChI=1S/C22H23N3O5/c1-13(26)23-21-12-18(16-8-6-14(27-2)10-19(16)29-4)24-22(25-21)17-9-7-15(28-3)11-20(17)30-5/h6-12H,1-5H3,(H,23,24,25,26)
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5.40n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50229885
PNG
(CHEMBL260331 | CHEMBL506685 | N-(benzo[d][1,3]diox...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc3OCOc3c2)nn1C
Show InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
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5.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H] DPCPX from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 60 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50233089
PNG
(8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H17F3N6O2/c1-2-6-28-17(29)14-16(26-18(28)30)25-15(24-14)12-8-23-27(10-12)9-11-4-3-5-13(7-11)19(20,21)22/h3-5,7-8,10H,2,6,9H2,1H3,(H,24,25)(H,26,30)
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6n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human A2B receptor


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424515
PNG
(CHEMBL2311746)
Show SMILES COc1ccc(OC)c(c1)-c1cc(NC(C)=O)nc(n1)-c1cc(OC)ccc1OC
Show InChI InChI=1S/C22H23N3O5/c1-13(26)23-21-12-18(16-10-14(27-2)6-8-19(16)29-4)24-22(25-21)17-11-15(28-3)7-9-20(17)30-5/h6-12H,1-5H3,(H,23,24,25,26)
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6.30n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50566078
PNG
(CHEMBL4797393)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccco1 |r,c:6|
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6.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50233086
PNG
(8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)met...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2noc(n2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31)
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7n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of 3H-ZM214385 from human Adenosine A2B receptor expressed in HEK293 cells after 90 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50494466
PNG
(CHEMBL3091713)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=S)NC1c1ccco1 |c:6|
Show InChI InChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-5-4-6-17-9/h4-7,11H,1-3H3,(H2,14,15,19)
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10n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis


ACS Med Chem Lett 4: 1031-6 (2013)


Article DOI: 10.1021/ml400185v
BindingDB Entry DOI: 10.7270/Q24B348P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50494466
PNG
(CHEMBL3091713)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=S)NC1c1ccco1 |c:6|
Show InChI InChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-5-4-6-17-9/h4-7,11H,1-3H3,(H2,14,15,19)
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10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50566077
PNG
(CHEMBL4785606)
Show SMILES CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1 |r,c:5|
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159492
PNG
(CHEMBL3786336)
Show SMILES CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccoc1 |c:6|
Show InChI InChI=1S/C19H19N3O3/c1-11(2)25-18(23)16-12(3)20-19-21-14-6-4-5-7-15(14)22(19)17(16)13-8-9-24-10-13/h4-11,17H,1-3H3,(H,20,21)
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11n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50157676
PNG
(CHEMBL426565 | N-(2,6-diphenylpyrimidin-4-yl)aceta...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H15N3O/c1-13(22)19-17-12-16(14-8-4-2-5-9-14)20-18(21-17)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,20,21,22)
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12n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159486
PNG
(CHEMBL3785290)
Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccco1 |c:5|
Show InChI InChI=1S/C18H17N3O3/c1-3-23-17(22)15-11(2)19-18-20-12-7-4-5-8-13(12)21(18)16(15)14-9-6-10-24-14/h4-10,16H,3H2,1-2H3,(H,19,20)
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12n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50335734
PNG
(CHEMBL1650379 | N-2,6-dibenzo[d][1,3]dioxol-6-yl)p...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccc2OCOc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C20H15N3O5/c1-11(24)21-19-8-14(12-2-4-15-17(6-12)27-9-25-15)22-20(23-19)13-3-5-16-18(7-13)28-10-26-16/h2-8H,9-10H2,1H3,(H,21,22,23,24)
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17n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


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


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50133368
PNG
(CHEMBL335950 | N-(2-(furan-2-yl)-8-(3-phenylpropyl...)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39)
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20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H] DPCPX from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 60 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159493
PNG
(CHEMBL3785582)
Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccoc1 |c:5|
Show InChI InChI=1S/C18H17N3O3/c1-3-24-17(22)15-11(2)19-18-20-13-6-4-5-7-14(13)21(18)16(15)12-8-9-23-10-12/h4-10,16H,3H2,1-2H3,(H,19,20)
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21n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50424511
PNG
(CHEMBL2311741)
Show SMILES COc1cccc(c1)-c1cc(NC(C)=O)nc(n1)-c1cccc(OC)c1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-6-4-8-16(10-14)25-2)22-20(23-19)15-7-5-9-17(11-15)26-3/h4-12H,1-3H3,(H,21,22,23,24)
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23n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


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


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159479
PNG
(CHEMBL1566489)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1 |c:5|
Show InChI InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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24n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis


ACS Med Chem Lett 4: 1031-6 (2013)


Article DOI: 10.1021/ml400185v
BindingDB Entry DOI: 10.7270/Q24B348P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159479
PNG
(CHEMBL1566489)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1 |c:5|
Show InChI InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335728
PNG
(CHEMBL1650373 | N-2,6-bis2-fluorophenyl)pyrimidin-...)
Show SMILES COc1ccccc1-c1cc(NC(C)=O)nc(n1)-c1ccccc1OC
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-16(14-8-4-6-10-17(14)25-2)22-20(23-19)15-9-5-7-11-18(15)26-3/h4-12H,1-3H3,(H,21,22,23,24)
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24n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159479
PNG
(CHEMBL1566489)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1 |c:5|
Show InChI InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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24n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424512
PNG
(CHEMBL2312112)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(NC(C)=O)nc(n1)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C24H27N3O7/c1-13(28)25-21-12-16(14-8-17(29-2)22(33-6)18(9-14)30-3)26-24(27-21)15-10-19(31-4)23(34-7)20(11-15)32-5/h8-12H,1-7H3,(H,25,26,27,28)
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26n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM458396
PNG
(US10744125, Example 5)
Show SMILES OC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)Nc1nc(c(s1)C#N)-c1ccccc1F
Show InChI InChI=1S/C22H18FN5O3S/c23-16-4-2-1-3-15(16)19-17(11-24)32-22(26-19)27-20(29)14-5-6-18(25-12-14)28-9-7-13(8-10-28)21(30)31/h1-6,12-13H,7-10H2,(H,30,31)(H,26,27,29)
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US Patent
26.3n/an/an/an/an/an/an/an/a



Palobiofarma, S.L.

US Patent


Assay Description
A3 Adenosine Receptor:Competitive assays were carried out by incubation of membranes from human A3 receptors transfected to CHO cells, [3H]-NECA, buf...


US Patent US10744125 (2020)


BindingDB Entry DOI: 10.7270/Q2F192SJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159497
PNG
(CHEMBL3787034)
Show SMILES CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccsc1 |c:6|
Show InChI InChI=1S/C19H19N3O2S/c1-11(2)24-18(23)16-12(3)20-19-21-14-6-4-5-7-15(14)22(19)17(16)13-8-9-25-10-13/h4-11,17H,1-3H3,(H,20,21)
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29n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM458398
PNG
(US10744125, Example 14)
Show SMILES OC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)Nc1nc(-c2cccs2)c(s1)C#N
Show InChI InChI=1S/C20H17N5O3S2/c21-10-15-17(14-2-1-9-29-14)23-20(30-15)24-18(26)13-3-4-16(22-11-13)25-7-5-12(6-8-25)19(27)28/h1-4,9,11-12H,5-8H2,(H,27,28)(H,23,24,26)
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29.2n/an/an/an/an/an/an/an/a



Palobiofarma, S.L.

US Patent


Assay Description
A3 Adenosine Receptor:Competitive assays were carried out by incubation of membranes from human A3 receptors transfected to CHO cells, [3H]-NECA, buf...


US Patent US10744125 (2020)


BindingDB Entry DOI: 10.7270/Q2F192SJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159499
PNG
(CHEMBL3785618)
Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccsc1 |c:5|
Show InChI InChI=1S/C18H17N3O2S/c1-3-23-17(22)15-11(2)19-18-20-13-6-4-5-7-14(13)21(18)16(15)12-8-9-24-10-12/h4-10,16H,3H2,1-2H3,(H,19,20)
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30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50157676
PNG
(CHEMBL426565 | N-(2,6-diphenylpyrimidin-4-yl)aceta...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H15N3O/c1-13(22)19-17-12-16(14-8-4-2-5-9-14)20-18(21-17)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,20,21,22)
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31n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


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


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159480
PNG
(CHEMBL1544856)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 |c:5|
Show InChI InChI=1S/C12H14N2O4/c1-3-18-11(15)9-7(2)13-12(16)14-10(9)8-4-5-17-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159480
PNG
(CHEMBL1544856)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 |c:5|
Show InChI InChI=1S/C12H14N2O4/c1-3-18-11(15)9-7(2)13-12(16)14-10(9)8-4-5-17-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424517
PNG
(CHEMBL2311743)
Show SMILES CCOc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OCC)cc1
Show InChI InChI=1S/C22H23N3O3/c1-4-27-18-10-6-16(7-11-18)20-14-21(23-15(3)26)25-22(24-20)17-8-12-19(13-9-17)28-5-2/h6-14H,4-5H2,1-3H3,(H,23,24,25,26)
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40n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159480
PNG
(CHEMBL1544856)
Show SMILES CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 |c:5|
Show InChI InChI=1S/C12H14N2O4/c1-3-18-11(15)9-7(2)13-12(16)14-10(9)8-4-5-17-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
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40n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis


ACS Med Chem Lett 4: 1031-6 (2013)


Article DOI: 10.1021/ml400185v
BindingDB Entry DOI: 10.7270/Q24B348P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159491
PNG
(CHEMBL1490082)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccco1 |c:6|
Show InChI InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)
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41n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159491
PNG
(CHEMBL1490082)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccco1 |c:6|
Show InChI InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)
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41n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis


ACS Med Chem Lett 4: 1031-6 (2013)


Article DOI: 10.1021/ml400185v
BindingDB Entry DOI: 10.7270/Q24B348P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50159491
PNG
(CHEMBL1490082)
Show SMILES CC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccco1 |c:6|
Show InChI InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)
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41n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins


J Med Chem 59: 1967-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01586
BindingDB Entry DOI: 10.7270/Q2QF8VS9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50424510
PNG
(CHEMBL2311745)
Show SMILES COc1cccc(-c2cc(NC(C)=O)nc(n2)-c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C22H23N3O5/c1-13(26)23-19-12-16(14-8-6-10-17(27-2)20(14)29-4)24-22(25-19)15-9-7-11-18(28-3)21(15)30-5/h6-12H,1-5H3,(H,23,24,25,26)
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42n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50494462
PNG
(CHEMBL3091700)
Show SMILES CCOC(=O)C1=C(C)NC(=S)NC1c1ccoc1 |c:5|
Show InChI InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(18)14-10(9)8-4-5-16-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,18)
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43n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis


ACS Med Chem Lett 4: 1031-6 (2013)


Article DOI: 10.1021/ml400185v
BindingDB Entry DOI: 10.7270/Q24B348P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50494462
PNG
(CHEMBL3091700)
Show SMILES CCOC(=O)C1=C(C)NC(=S)NC1c1ccoc1 |c:5|
Show InChI InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(18)14-10(9)8-4-5-16-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,18)
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43n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01431
BindingDB Entry DOI: 10.7270/Q2JQ14S5
More data for this
Ligand-Target Pair
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