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Compile Data Set for Download or QSAR

Found 657 hits with Last Name = 'el-tayeb' 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 A1 receptor


(Mus musculus)
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.145n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A1 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.190n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.295n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50308505
PNG
(CHEMBL589080 | N-[5-pyridin-4-yl-4-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc(NC(C)=O)sc1-c1ccncc1
Show InChI InChI=1S/C19H19N3O4S/c1-11(23)21-19-22-16(18(27-19)12-5-7-20-8-6-12)13-9-14(24-2)17(26-4)15(10-13)25-3/h5-10H,1-4H3,(H,21,22,23)
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0.400n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)|
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A1 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308506
PNG
(3-(4-aminophenethyl)-7-(2-(ethyl(2-hydroxyethyl)am...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)cc2)c2ncn(CCN(CC)CCO)c2c1=O
Show InChI InChI=1S/C22H32N6O3/c1-3-10-28-21(30)19-20(24-16-26(19)13-12-25(4-2)14-15-29)27(22(28)31)11-9-17-5-7-18(23)8-6-17/h5-8,16,29H,3-4,9-15,23H2,1-2H3
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0.580n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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0.900n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308507
PNG
(4-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)c...)
Show SMILES OC1CCC(CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |(25.44,4.86,;24.11,4.15,;24.1,2.61,;22.77,1.85,;21.43,2.63,;21.43,4.16,;22.77,4.93,;20.1,1.87,;20.1,.33,;18.77,-.45,;18.78,-1.98,;20.11,-2.75,;21.42,-1.98,;22.89,-2.46,;23.8,-1.22,;22.9,.03,;21.44,-.44,;17.45,-2.75,;16.11,-1.99,;14.78,-2.75,;14.78,-4.3,;16.11,-5.07,;17.45,-4.3,)|
Show InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
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1n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50199293
PNG
(3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CCC(CCC(O)=O)(CC1)CC2
Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
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1.30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308507
PNG
(4-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)c...)
Show SMILES OC1CCC(CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |(25.44,4.86,;24.11,4.15,;24.1,2.61,;22.77,1.85,;21.43,2.63,;21.43,4.16,;22.77,4.93,;20.1,1.87,;20.1,.33,;18.77,-.45,;18.78,-1.98,;20.11,-2.75,;21.42,-1.98,;22.89,-2.46,;23.8,-1.22,;22.9,.03,;21.44,-.44,;17.45,-2.75,;16.11,-1.99,;14.78,-2.75,;14.78,-4.3,;16.11,-5.07,;17.45,-4.3,)|
Show InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
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2.5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308491
PNG
(CHEMBL592679 | N-(5-(4-Methylbenzoyl)-4-phenylthia...)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
Show InChI InChI=1S/C24H18N2O2S/c1-16-12-14-18(15-13-16)21(27)22-20(17-8-4-2-5-9-17)25-24(29-22)26-23(28)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,26,28)
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4.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308487
PNG
(CHEMBL591710 | N-(5-Benzoyl-4-phenylthiazol-2-yl)f...)
Show SMILES O=C(Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C21H14N2O3S/c24-18(15-10-5-2-6-11-15)19-17(14-8-3-1-4-9-14)22-21(27-19)23-20(25)16-12-7-13-26-16/h1-13H,(H,22,23,25)
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5.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079654
PNG
(4-(6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)py...)
Show SMILES OC(=O)CCCn1nc(ccc1=O)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
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6.60n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308493
PNG
(CHEMBL590033 | N-(5-(4-Methoxybenzoyl)-4-phenylthi...)
Show SMILES COc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
Show InChI InChI=1S/C24H18N2O3S/c1-29-19-14-12-17(13-15-19)21(27)22-20(16-8-4-2-5-9-16)25-24(30-22)26-23(28)18-10-6-3-7-11-18/h2-15H,1H3,(H,25,26,28)
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7.20n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50199293
PNG
(3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CCC(CCC(O)=O)(CC1)CC2
Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
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7.40n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308494
PNG
(CHEMBL600232 | N-(5-Benzoyl-4-phenylthiazol-2-yl)b...)
Show SMILES O=C(Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H16N2O2S/c26-20(17-12-6-2-7-13-17)21-19(16-10-4-1-5-11-16)24-23(28-21)25-22(27)18-14-8-3-9-15-18/h1-15H,(H,24,25,27)
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9.5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50079654
PNG
(4-(6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)py...)
Show SMILES OC(=O)CCCn1nc(ccc1=O)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
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10n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A1 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50426713
PNG
(CHEMBL2326828)
Show SMILES COc1ccc(CN=Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r,w:8.8|
Show InChI InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)30-17/h2-5,8,11,13-14,17,26-28H,6-7H2,1H3,(H2,19,22,23)/t11-,13-,14-,17-/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308486
PNG
(CHEMBL602950 | N-(5-(4-Chlorobenzoyl)-4-phenylthia...)
Show SMILES Clc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
Show InChI InChI=1S/C21H13ClN2O3S/c22-15-10-8-14(9-11-15)18(25)19-17(13-5-2-1-3-6-13)23-21(28-19)24-20(26)16-7-4-12-27-16/h1-12H,(H,23,24,26)
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12n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266051
PNG
((4-(furan-2-yl)-2-(2-(thiophen-2-yl)ethylamino)thi...)
Show SMILES O=C(c1sc(NCCc2cccs2)nc1-c1ccco1)c1ccccc1
Show InChI InChI=1S/C20H16N2O2S2/c23-18(14-6-2-1-3-7-14)19-17(16-9-4-12-24-16)22-20(26-19)21-11-10-15-8-5-13-25-15/h1-9,12-13H,10-11H2,(H,21,22)
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12n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50079654
PNG
(4-(6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)py...)
Show SMILES OC(=O)CCCn1nc(ccc1=O)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
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12n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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13.6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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15n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50426715
PNG
(CHEMBL2326842)
Show SMILES Nc1nc(N=NCc2ccc(Cl)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:4.3|
Show InChI InChI=1S/C17H18ClN7O4/c18-9-3-1-8(2-4-9)5-21-24-17-22-14(19)11-15(23-17)25(7-20-11)16-13(28)12(27)10(6-26)29-16/h1-4,7,10,12-13,16,26-28H,5-6H2,(H2,19,22,23)/t10-,12-,13-,16-/m1/s1
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16n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50300873
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(phenethylthio)-9H-puri...)
Show SMILES Nc1nc(SCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H21N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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18.5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50426714
PNG
(CHEMBL2326843)
Show SMILES Nc1nc(N=NCc2ccc(Cl)c(Cl)c2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:4.3|
Show InChI InChI=1S/C17H17Cl2N7O4/c18-8-2-1-7(3-9(8)19)4-22-25-17-23-14(20)11-15(24-17)26(6-21-11)16-13(29)12(28)10(5-27)30-16/h1-3,6,10,12-13,16,27-29H,4-5H2,(H2,20,23,24)/t10-,12-,13-,16-/m1/s1
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24n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50364045
PNG
(CHEMBL1950554)
Show SMILES Nc1nc(N=NCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:4.3|
Show InChI InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
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26n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50097423
PNG
(4-Methoxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benz...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C16H13N3O2S/c1-21-13-9-7-12(8-10-13)15(20)18-16-17-14(19-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19,20)
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32n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50426727
PNG
(CHEMBL2326829)
Show SMILES COc1ccc(CN=Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl |r,w:8.8|
Show InChI InChI=1S/C18H20ClN7O5/c1-30-10-3-2-8(4-9(10)19)5-22-25-18-23-15(20)12-16(24-18)26(7-21-12)17-14(29)13(28)11(6-27)31-17/h2-4,7,11,13-14,17,27-29H,5-6H2,1H3,(H2,20,23,24)/t11-,13-,14-,17-/m1/s1
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32n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50385634
PNG
(CHEMBL2043295)
Show SMILES Nc1nc(SCCc2ccc(cc2)S(O)(=O)=O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H21N5O7S2/c19-15-12-16(23(8-20-12)17-14(26)13(25)11(7-24)30-17)22-18(21-15)31-6-5-9-1-3-10(4-2-9)32(27,28)29/h1-4,8,11,13-14,17,24-26H,5-7H2,(H2,19,21,22)(H,27,28,29)/t11-,13-,14-,17-/m1/s1
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44.4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50370141
PNG
(TNP-ATP)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O |c:36,39,(6.91,.64,;6.89,-.9,;5.56,-1.66,;5.55,-3.21,;6.88,-3.97,;8.21,-3.22,;9.67,-3.7,;10.58,-2.46,;9.68,-1.21,;8.22,-1.68,;10.14,-5.17,;9.23,-6.42,;10.13,-7.66,;9.36,-9,;7.82,-9.01,;7.06,-10.34,;5.72,-9.57,;8.15,-11.43,;5.96,-11.43,;4.42,-11.44,;4.39,-9.89,;3.66,-12.79,;2.92,-11.07,;1.38,-11.1,;.93,-9.62,;-.11,-11.54,;1.4,-12.64,;11.6,-7.19,;13.07,-7.68,;13.97,-6.42,;13.07,-5.18,;11.6,-5.65,;14.73,-7.75,;16.26,-7.76,;17.03,-6.44,;16.26,-5.11,;14.73,-5.1,;13.96,-3.76,;14.73,-2.42,;12.42,-3.75,;18.57,-6.45,;19.34,-5.11,;19.34,-7.79,;13.95,-9.09,;12.41,-9.08,;14.72,-10.43,)|
Show InChI InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1
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49n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Competitive antagonist activity at human P2X4 receptor expressed in 1321N1 cell membrane assessed as inhibition of [35S]ATPgammaS binding by scintill...


J Med Chem 55: 9576-88 (2012)


Article DOI: 10.1021/jm300845v
BindingDB Entry DOI: 10.7270/Q2XK8GPN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50426727
PNG
(CHEMBL2326829)
Show SMILES COc1ccc(CN=Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl |r,w:8.8|
Show InChI InChI=1S/C18H20ClN7O5/c1-30-10-3-2-8(4-9(10)19)5-22-25-18-23-15(20)12-16(24-18)26(7-21-12)17-14(29)13(28)11(6-27)31-17/h2-4,7,11,13-14,17,27-29H,5-6H2,1H3,(H2,20,23,24)/t11-,13-,14-,17-/m1/s1
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51n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50364045
PNG
(CHEMBL1950554)
Show SMILES Nc1nc(N=NCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:4.3|
Show InChI InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
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53n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308487
PNG
(CHEMBL591710 | N-(5-Benzoyl-4-phenylthiazol-2-yl)f...)
Show SMILES O=C(Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C21H14N2O3S/c24-18(15-10-5-2-6-11-15)19-17(14-8-3-1-4-9-14)22-21(27-19)23-20(25)16-12-7-13-26-16/h1-13H,(H,22,23,25)
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54n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50426727
PNG
(CHEMBL2326829)
Show SMILES COc1ccc(CN=Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl |r,w:8.8|
Show InChI InChI=1S/C18H20ClN7O5/c1-30-10-3-2-8(4-9(10)19)5-22-25-18-23-15(20)12-16(24-18)26(7-21-12)17-14(29)13(28)11(6-27)31-17/h2-4,7,11,13-14,17,27-29H,5-6H2,1H3,(H2,20,23,24)/t11-,13-,14-,17-/m1/s1
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54n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 436-47 (2012)


Article DOI: 10.1016/j.bmc.2012.11.021
BindingDB Entry DOI: 10.7270/Q2ST7R51
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308491
PNG
(CHEMBL592679 | N-(5-(4-Methylbenzoyl)-4-phenylthia...)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
Show InChI InChI=1S/C24H18N2O2S/c1-16-12-14-18(15-13-16)21(27)22-20(17-8-4-2-5-9-17)25-24(29-22)26-23(28)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,26,28)
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57n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
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