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Compile Data Set for Download or QSAR

Found 626 hits with Last Name = 'crane' and Initial = 's'   
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))
BDBM50069812
PNG
(CHEMBL3407784)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/s2
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0.700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116875
PNG
(CHEMBL3612943)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1/C20H20ClN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8-,13-,14+,15+,20+/s2
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50199469
PNG
(CHEMBL3912578)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)ncnc12
Show InChI InChI=1/C17H23N5O4/c23-5-10-13(24)14(25)17(26-10)22-7-20-12-15(18-6-19-16(12)22)21-11(8-1-2-8)9-3-4-9/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t10-,13-,14-,17-/s2
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0.800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from rat A1AR after 60 mins by liquid scintillation counting method


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116885
PNG
(CHEMBL3612935)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H21ClN6O3S/c1-24-21(32)22-8-12(22)16(17(30)18(22)31)29-9-25-15-19(26-10-2-3-10)27-14(28-20(15)29)7-5-11-4-6-13(23)33-11/h4,6,9-10,12,16-18,30-31H,2-3,8H2,1H3,(H,24,32)(H,26,27,28)/t12-,16-,17+,18+,22+/s2
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1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116882
PNG
(CHEMBL3612932)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H23ClN6O3S/c1-3-8-25-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(10-26-15)16-12-9-22(12,21(32)24-2)18(31)17(16)30/h4,6,10,12,16-18,30-31H,3,8-9H2,1-2H3,(H,24,32)(H,25,27,28)/t12-,16-,17+,18+,22+/s2
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1.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116871
PNG
(CHEMBL3612944)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1/C21H22ClN9O3S/c1-3-24-17-13-18(27-20(26-17)31-7-10(28-29-31)11-4-5-12(22)35-11)30(8-25-13)14-9-6-21(9,19(34)23-2)16(33)15(14)32/h4-5,7-9,14-16,32-33H,3,6H2,1-2H3,(H,23,34)(H,24,26,27)/t9-,14-,15+,16+,21+/s2
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1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Canis lupus familiaris)
BDBM50116883
PNG
(CHEMBL3612931)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/s2
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1.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/s2
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/s2
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1.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/s2
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2.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116886
PNG
(CHEMBL3612934)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C)C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H23ClN6O3S/c1-10(2)26-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(9-25-15)16-12-8-22(12,21(32)24-3)18(31)17(16)30/h4,6,9-10,12,16-18,30-31H,8H2,1-3H3,(H,24,32)(H,26,27,28)/t12-,16-,17+,18+,22+/s2
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2.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116887
PNG
(CHEMBL3612933)
Show SMILES CCCCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C23H25ClN6O3S/c1-3-4-9-26-20-16-21(29-15(28-20)8-6-12-5-7-14(24)34-12)30(11-27-16)17-13-10-23(13,22(33)25-2)19(32)18(17)31/h5,7,11,13,17-19,31-32H,3-4,9-10H2,1-2H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/s2
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2.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116879
PNG
(CHEMBL3612939)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)cc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C21H20ClN5O3S/c1-23-13-7-10(3-4-11-5-6-14(22)31-11)26-19-15(13)25-9-27(19)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/s2
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199455
PNG
(CHEMBL3970041)
Show SMILES COC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H24ClN5O4/c1-30-18(29)20-6-10(20)13(14(27)15(20)28)26-7-22-12-16(24-19(21)25-17(12)26)23-11(8-2-3-8)9-4-5-9/h7-11,13-15,27-28H,2-6H2,1H3,(H,23,24,25)/t10-,13-,14+,15+,20+/s2
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3.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116883
PNG
(CHEMBL3612931)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/s2
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3.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/s2
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3.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as inhibition of serotonin induced calcium mobilization preincubated for ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50199455
PNG
(CHEMBL3970041)
Show SMILES COC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H24ClN5O4/c1-30-18(29)20-6-10(20)13(14(27)15(20)28)26-7-22-12-16(24-19(21)25-17(12)26)23-11(8-2-3-8)9-4-5-9/h7-11,13-15,27-28H,2-6H2,1H3,(H,23,24,25)/t10-,13-,14+,15+,20+/s2
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4.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as inhibition of serotonin induced calcium mobilization preincubated for ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/s2
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4.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116884
PNG
(CHEMBL3612936)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCC3)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C23H23ClN6O3S/c1-25-22(33)23-9-13(23)17(18(31)19(23)32)30-10-26-16-20(27-11-3-2-4-11)28-15(29-21(16)30)8-6-12-5-7-14(24)34-12/h5,7,10-11,13,17-19,31-32H,2-4,9H2,1H3,(H,25,33)(H,27,28,29)/t13-,17-,18+,19+,23+/s2
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4.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Canis lupus familiaris)
BDBM50116882
PNG
(CHEMBL3612932)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H23ClN6O3S/c1-3-8-25-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(10-26-15)16-12-9-22(12,21(32)24-2)18(31)17(16)30/h4,6,10,12,16-18,30-31H,3,8-9H2,1-2H3,(H,24,32)(H,25,27,28)/t12-,16-,17+,18+,22+/s2
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5.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/s2
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6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
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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6.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116882
PNG
(CHEMBL3612932)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H23ClN6O3S/c1-3-8-25-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(10-26-15)16-12-9-22(12,21(32)24-2)18(31)17(16)30/h4,6,10,12,16-18,30-31H,3,8-9H2,1-2H3,(H,24,32)(H,25,27,28)/t12-,16-,17+,18+,22+/s2
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6.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116881
PNG
(CHEMBL3612937)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CC3)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C23H23ClN6O3S/c1-25-22(33)23-8-13(23)17(18(31)19(23)32)30-10-27-16-20(26-9-11-2-3-11)28-15(29-21(16)30)7-5-12-4-6-14(24)34-12/h4,6,10-11,13,17-19,31-32H,2-3,8-9H2,1H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/s2
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7.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116863
PNG
(CHEMBL3612945)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CC3)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1/C23H24ClN9O3S/c1-25-21(36)23-6-11(23)16(17(34)18(23)35)32-9-27-15-19(26-7-10-2-3-10)28-22(29-20(15)32)33-8-12(30-31-33)13-4-5-14(24)37-13/h4-5,8-11,16-18,34-35H,2-3,6-7H2,1H3,(H,25,36)(H,26,28,29)/t11-,16-,17+,18+,23+/s2
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9.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(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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10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from rat adenosine receptor A2A after 60 mins by liquid s...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116876
PNG
(CHEMBL3612942)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)cc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C23H22ClN5O3S/c1-25-22(32)23-9-14(23)18(19(30)20(23)31)29-10-26-17-15(27-11-2-3-11)8-12(28-21(17)29)4-5-13-6-7-16(24)33-13/h6-8,10-11,14,18-20,30-31H,2-3,9H2,1H3,(H,25,32)(H,27,28)/t14-,18-,19+,20+,23+/s2
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10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199464
PNG
(CHEMBL3923870)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C19H24ClN5O3/c20-18-23-16(22-11(8-1-2-8)9-3-4-9)12-17(24-18)25(7-21-12)13-10-5-19(10,6-26)15(28)14(13)27/h7-11,13-15,26-28H,1-6H2,(H,22,23,24)/t10-,13-,14+,15+,19+/s2
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11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116880
PNG
(CHEMBL3612938)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CCC3)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C24H25ClN6O3S/c1-26-23(34)24-9-14(24)18(19(32)20(24)33)31-11-28-17-21(27-10-12-3-2-4-12)29-16(30-22(17)31)8-6-13-5-7-15(25)35-13/h5,7,11-12,14,18-20,32-33H,2-4,9-10H2,1H3,(H,26,34)(H,27,29,30)/t14-,18-,19+,20+,24+/s2
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/s2
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/s2
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(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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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199455
PNG
(CHEMBL3970041)
Show SMILES COC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H24ClN5O4/c1-30-18(29)20-6-10(20)13(14(27)15(20)28)26-7-22-12-16(24-19(21)25-17(12)26)23-11(8-2-3-8)9-4-5-9/h7-11,13-15,27-28H,2-6H2,1H3,(H,23,24,25)/t10-,13-,14+,15+,20+/s2
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19n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116854
PNG
(CHEMBL3612946)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CCC3)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1/C24H26ClN9O3S/c1-26-22(37)24-7-12(24)17(18(35)19(24)36)33-10-28-16-20(27-8-11-3-2-4-11)29-23(30-21(16)33)34-9-13(31-32-34)14-5-6-15(25)38-14/h5-6,9-12,17-19,35-36H,2-4,7-8H2,1H3,(H,26,37)(H,27,29,30)/t12-,17-,18+,19+,24+/s2
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21n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199464
PNG
(CHEMBL3923870)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C19H24ClN5O3/c20-18-23-16(22-11(8-1-2-8)9-3-4-9)12-17(24-18)25(7-21-12)13-10-5-19(10,6-26)15(28)14(13)27/h7-11,13-15,26-28H,1-6H2,(H,22,23,24)/t10-,13-,14+,15+,19+/s2
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22n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/s2
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23n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50199467
PNG
(CHEMBL3985712)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(nc(nc12)C#Cc1ccc(Cl)s1)N(C)C
Show InChI InChI=1/C21H21ClN6O3S/c1-23-20(31)21-8-11(21)15(16(29)17(21)30)28-9-24-14-18(27(2)3)25-13(26-19(14)28)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,29-30H,8H2,1-3H3,(H,23,31)/t11-,15-,16+,17+,21+/s2
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24n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116883
PNG
(CHEMBL3612931)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/s2
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27n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/s2
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30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116879
PNG
(CHEMBL3612939)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)cc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C21H20ClN5O3S/c1-23-13-7-10(3-4-11-5-6-14(22)31-11)26-19-15(13)25-9-27(19)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/s2
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31n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/s2
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/s2
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116877
PNG
(CHEMBL3612941)
Show SMILES CCCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C23H24ClN5O3S/c1-3-8-26-15-9-12(4-5-13-6-7-16(24)33-13)28-21-17(15)27-11-29(21)18-14-10-23(14,22(32)25-2)20(31)19(18)30/h6-7,9,11,14,18-20,30-31H,3,8,10H2,1-2H3,(H,25,32)(H,26,28)/t14-,18-,19+,20+,23+/s2
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38n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50199464
PNG
(CHEMBL3923870)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C19H24ClN5O3/c20-18-23-16(22-11(8-1-2-8)9-3-4-9)12-17(24-18)25(7-21-12)13-10-5-19(10,6-26)15(28)14(13)27/h7-11,13-15,26-28H,1-6H2,(H,22,23,24)/t10-,13-,14+,15+,19+/s2
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39n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50163884
PNG
(CHEMBL3798200)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/s2
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42n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/s2
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45n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50379107
PNG
(CHEMBL2012686)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1/C18H22ClN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/s2
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48n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Canis lupus familiaris)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/s2
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49n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/s2
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199473
PNG
(CHEMBL3976579)
Show SMILES CC[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O)C1CC1
Show InChI InChI=1/C18H24ClN5O3/c1-2-10(8-3-4-8)21-15-11-16(23-17(19)22-15)24(7-20-11)12-9-5-18(9,6-25)14(27)13(12)26/h7-10,12-14,25-27H,2-6H2,1H3,(H,21,22,23)/t9-,10+,12-,13+,14+,18+/s2
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73n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
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