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Compile Data Set for Download or QSAR

Found 81 hits of kd data for polymerid = 2130,2135,4341,5768   
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 A3


(Homo sapiens (human))
BDBM50397727
PNG
(CHEMBL2181968)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(nc(NCCc3ccccc3)nc12)C(F)(F)F
Show InChI InChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 0.158n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A3 receptor expressed in HEK293 cells


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
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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n/an/an/a 0.170n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/an/a 0.220n/an/an/an/an/a



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1719-29 (2008)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2W66J2J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/an/a 0.220n/an/an/a7.422



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423868
PNG
(CHEMBL2023738)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37)
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n/an/an/a 0.331n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268232
PNG
(8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phen...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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n/an/an/a 0.403n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by saturation experiment


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423871
PNG
(CHEMBL2024149)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b39-15-
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n/an/an/a 0.437n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268232
PNG
(8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phen...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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n/an/an/a 0.652n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by kinetic experiment


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50148598
PNG
(ATL-313 | DE-112 | EVODENOSON | Evodenoson)
Show SMILES COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)c3n2)CC1
Show InChI InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
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n/an/an/a 0.700n/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of 2-[2-(4-amino-3-[125I]iodophenyl)ethylamino]adenosine from human recombinant adenosine A2A receptor expressed in HEK293 cells


J Med Chem 59: 788-809 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00828
BindingDB Entry DOI: 10.7270/Q25M67MM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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n/an/an/a 0.800n/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)


J Med Chem 31: 752-6 (1988)


Article DOI: 10.1021/jm00399a011
BindingDB Entry DOI: 10.7270/Q28916FW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50023398
PNG
((4-{3-[2-(4-Amino-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H24IN5O5/c1-2-10-30-23(33)20-22(29(24(30)34)11-9-14-3-8-18(26)17(25)12-14)28-21(27-20)15-4-6-16(7-5-15)35-13-19(31)32/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32)
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n/an/an/a 0.800n/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)


J Med Chem 31: 752-6 (1988)


Article DOI: 10.1021/jm00399a011
BindingDB Entry DOI: 10.7270/Q28916FW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50085371
PNG
(1-(8-Allyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES COc1ccc(NC(=O)Nc2nc3nn(CC=C)cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C21H18N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h3-9,11-12H,1,10H2,2H3,(H2,22,24,25,26,30)
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n/an/an/a 0.820n/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A3 receptor in CHO cells


Bioorg Med Chem Lett 10: 209-11 (2000)


Article DOI: 10.1016/s0960-894x(99)00674-5
BindingDB Entry DOI: 10.7270/Q2QV3KQB
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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n/an/an/a 1.13n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50023395
PNG
((4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-32-23(35)20-22(28-21(27-20)15-4-6-16(7-5-15)37-13-19(33)34)31(24(32)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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n/an/an/a 1.20n/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)


J Med Chem 31: 752-6 (1988)


Article DOI: 10.1021/jm00399a011
BindingDB Entry DOI: 10.7270/Q28916FW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009552
PNG
(2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/an/a 1.30n/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] CGS 21680 from rat hippocampus adenosine A1 receptor


J Med Chem 59: 788-809 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00828
BindingDB Entry DOI: 10.7270/Q25M67MM
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50040787
PNG
(CHEMBL3137809 | Sodium salt of 4,5,8-trisulphurica...)
Show SMILES [Na+].[Na+].[Na+].CC(CCC(C)C(C)(C)C)C1CC[C@H]2[C@@H]3C[C@H](OS([O-])(=O)=O)C4C[C@H](OS([O-])(=O)=O)[C@H](CC4(C)[C@H]3CCC12C)OS([O-])(=O)=O
Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17?,18?,19-,20?,21-,22-,23?,24-,25-,26-,28?,29?;;;/m0.../s1
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n/an/an/a 1.40n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kd value for adenosine A1 receptor binding at 14.5 uM


Bioorg Med Chem Lett 2: 1631-1634 (1992)


Article DOI: 10.1016/S0960-894X(00)80445-X
BindingDB Entry DOI: 10.7270/Q2Z60P0N
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM214689
PNG
(US9295672, (S)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m0/s1
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n/an/an/a 1.42n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
.(R)- and (S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol was tested in a radioligand binding assay, according to th...


US Patent US9295672 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP44ZX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423869
PNG
(CHEMBL2023739)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C18H16N6O3/c1-27-12-8-6-11(7-9-12)24-18(26)23-14-5-3-2-4-13(14)20-16(17(23)22-24)21-15(25)10-19/h2-9H,10,19H2,1H3,(H,20,21,25)
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n/an/an/a 1.5n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
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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n/an/an/a 1.65n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
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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n/an/an/a 1.70n/an/an/an/an/a



University of Isfahan

Curated by ChEMBL


Assay Description
Binding affinity of [3H]-MRE 2029-F20 towards human adenosine A2b receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3611-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.110
BindingDB Entry DOI: 10.7270/Q2QF8SBN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 2.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410646
PNG
(CHEMBL370378)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H19BrN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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n/an/an/a 2.95n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 3.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50026818
PNG
(CHEMBL3335524)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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n/an/an/a 3.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423872
PNG
(CHEMBL2024150)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(cc3)C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)nc3ccccc3n2c1=O
Show InChI InChI=1S/C53H55BF2N10O9S/c1-72-40-20-14-37(15-21-40)66-53(71)63-44-9-5-4-8-42(44)60-51(52(63)62-66)61-49(69)25-24-48(68)59-28-30-74-32-31-73-29-27-58-47(67)11-3-2-6-26-57-50(70)35-75-41-18-12-36(13-19-41)43-22-16-38-34-39-17-23-45(46-10-7-33-76-46)65(39)54(55,56)64(38)43/h4-5,7-10,12-23,33-34H,2-3,6,11,24-32,35H2,1H3,(H,57,70)(H,58,67)(H,59,68)(H,60,61,69)
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n/an/an/a 3.40n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410670
PNG
(CHEMBL199446)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H19FN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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n/an/an/a 3.98n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/an/a 4.30n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of mutant human Adenosine A2A receptor (H250N) at pH 5.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(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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n/an/an/a 4.40n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (human))
BDBM50348175
PNG
(CHEMBL1800865)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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n/an/an/a 4.90n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant A3 adenosine receptor expressed in CHO cells


J Med Chem 54: 5205-20 (2011)


Article DOI: 10.1021/jm2004738
BindingDB Entry DOI: 10.7270/Q21N81G6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 5n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/an/a 5.01n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-mediated cyclic AMP production


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410667
PNG
(CHEMBL201750)
Show SMILES COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C23H21BrN4O5/c1-27-18-11-17(26-21(18)22(30)28(2)23(27)31)16-9-8-15(10-19(16)32-3)33-12-20(29)25-14-6-4-13(24)5-7-14/h4-11,26H,12H2,1-3H3,(H,25,29)
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n/an/an/a 5.01n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410667
PNG
(CHEMBL201750)
Show SMILES COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C23H21BrN4O5/c1-27-18-11-17(26-21(18)22(30)28(2)23(27)31)16-9-8-15(10-19(16)32-3)33-12-20(29)25-14-6-4-13(24)5-7-14/h4-11,26H,12H2,1-3H3,(H,25,29)
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n/an/an/a 5.5n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423874
PNG
(CHEMBL2024152)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(cc4oc4cc(ccc34)=[N+](C)C)N(C)C)nc3ccccc3n2c1=O
Show InChI InChI=1S/C78H104N10O23/c1-85(2)59-13-18-63-68(55-59)111-69-56-60(86(3)4)14-19-64(69)73(63)62-17-10-57(54-65(62)77(93)94)76(92)81-25-29-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-52-109-50-48-107-46-44-105-42-40-103-38-36-101-34-30-97-26-22-71(90)80-24-28-99-32-31-98-27-23-79-70(89)20-21-72(91)83-74-75-84-88(58-11-15-61(96-5)16-12-58)78(95)87(75)67-9-7-6-8-66(67)82-74/h6-19,54-56H,20-53H2,1-5H3,(H4-,79,80,81,82,83,89,90,91,92,93,94)
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n/an/an/a 5.60n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410670
PNG
(CHEMBL199446)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H19FN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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n/an/an/a 5.62n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410691
PNG
(CHEMBL372148)
Show SMILES CCCn1c(=O)n(C)c2cc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C30H28N4O4/c1-3-17-34-29(36)28-26(33(2)30(34)37)18-25(32-28)22-11-15-24(16-12-22)38-19-27(35)31-23-13-9-21(10-14-23)20-7-5-4-6-8-20/h4-16,18,32H,3,17,19H2,1-2H3,(H,31,35)
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n/an/an/a 6.31n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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n/an/an/a 6.76n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/an/a 7.60n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of human Adenosine A2A receptor (H250N) at pH 6.8


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(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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n/an/an/a 7.60n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Kd in saturation experiments using [3H]CGS-21680 at H250N mutant receptor in COS-7 cells


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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n/an/an/a 7.94n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410691
PNG
(CHEMBL372148)
Show SMILES CCCn1c(=O)n(C)c2cc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C30H28N4O4/c1-3-17-34-29(36)28-26(33(2)30(34)37)18-25(32-28)22-11-15-24(16-12-22)38-19-27(35)31-23-13-9-21(10-14-23)20-7-5-4-6-8-20/h4-16,18,32H,3,17,19H2,1-2H3,(H,31,35)
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n/an/an/a 8.13n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410646
PNG
(CHEMBL370378)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H19BrN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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n/an/an/a 8.71n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50053936
PNG
(4-Amino-N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1...)
Show SMILES NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C17H15ClN6O2/c18-10-5-6-12-11(9-10)16-22-15(13-3-2-8-26-13)23-24(16)17(20-12)21-14(25)4-1-7-19/h2-3,5-6,8-9H,1,4,7,19H2,(H,20,21,25)
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n/an/an/a 10n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
pA2 value at human Adenosine A2B receptor from Schild plots with slopes approaching unity


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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n/an/an/a 10n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
pA2 value at human Adenosine A2B receptor from Schild plots with slopes approaching unity


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410718
PNG
(CHEMBL201721)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C22H20N4O4/c1-25-18-12-17(24-20(18)21(28)26(2)22(25)29)14-8-10-16(11-9-14)30-13-19(27)23-15-6-4-3-5-7-15/h3-12,24H,13H2,1-2H3,(H,23,27)
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n/an/an/a 10n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50040787
PNG
(CHEMBL3137809 | Sodium salt of 4,5,8-trisulphurica...)
Show SMILES [Na+].[Na+].[Na+].CC(CCC(C)C(C)(C)C)C1CC[C@H]2[C@@H]3C[C@H](OS([O-])(=O)=O)C4C[C@H](OS([O-])(=O)=O)[C@H](CC4(C)[C@H]3CCC12C)OS([O-])(=O)=O
Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17?,18?,19-,20?,21-,22-,23?,24-,25-,26-,28?,29?;;;/m0.../s1
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n/an/an/a 11n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kd value for adenosine A1 receptor binding at 145 uM


Bioorg Med Chem Lett 2: 1631-1634 (1992)


Article DOI: 10.1016/S0960-894X(00)80445-X
BindingDB Entry DOI: 10.7270/Q2Z60P0N
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/an/a 12n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of human Adenosine A2A receptor H250N at pH 7.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423866
PNG
(CHEMBL2024148)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C57H61BF2N10O7S/c1-76-45-29-24-42(25-30-45)70-57(75)67-48-15-9-8-14-47(48)64-55(56(67)66-70)65-53(73)33-32-52(72)62-35-11-5-3-2-4-10-34-61-51(71)17-7-6-12-36-63-54(74)39-77-46-27-19-40(20-28-46)18-21-41-22-23-43-38-44-26-31-49(50-16-13-37-78-50)69(44)58(59,60)68(41)43/h8-9,13-16,18-31,37-38H,2-7,10-12,17,32-36,39H2,1H3,(H,61,71)(H,62,72)(H,63,74)(H,64,65,73)/b41-21-
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n/an/an/a 17n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50423867
PNG
(CHEMBL2023737)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C26H31N7O6/c1-37-19-8-6-18(7-9-19)33-26(36)32-21-5-3-2-4-20(21)29-24(25(32)31-33)30-23(35)11-10-22(34)28-13-15-39-17-16-38-14-12-27/h2-9H,10-17,27H2,1H3,(H,28,34)(H,29,30,35)
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n/an/an/a 21n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/an/a 22n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding characteristics of wild type human Adenosine A2A receptor at pH 5.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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