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Compile Data Set for Download or QSAR

Found 456 hits with Last Name = 'van rhee' and Initial = 'am'   
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 A2


(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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0.140n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed 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
Adenosine receptor A2


(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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0.460n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed 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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053929
PNG
(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
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0.650n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A2


(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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0.840n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed 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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50048458
PNG
(CHEMBL130162 | N-(2-Amino-ethyl)-2-[4-(6-oxo-1,3-d...)
Show SMILES CCCN1CN(CCC)C(=O)c2[nH]c(nc12)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H30N6O3/c1-3-11-26-14-27(12-4-2)21(29)18-20(26)25-19(24-18)15-5-7-16(8-6-15)30-13-17(28)23-10-9-22/h5-8H,3-4,9-14,22H2,1-2H3,(H,23,28)(H,24,25)
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1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Tested for the displacement [3H]-PIA from Adenosine A1 receptor in rat brain membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059414
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,35H,3,20H2,1-2H3/b31-28-
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2.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
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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5.20n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed 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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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7.90n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed 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 A3


(Homo sapiens (Human))
BDBM50059378
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=[OH+])C1=C(C)N=C(\C(C1C#Cc1ccccc1)=C(\[O-])OCc1cccc(c1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-14-8-5-9-15-24)28(26(27)18-17-22-11-6-4-7-12-22)31(35)39-20-23-13-10-16-25(19-23)33(36)37/h4-16,19,26,35H,3,20H2,1-2H3/b31-28-
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8.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059376
PNG
(9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...)
Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1
Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
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13n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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16n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed 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 A3


(Homo sapiens (Human))
BDBM50059413
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccc(cc2)C(F)(F)F)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H26F3NO4/c1-3-39-30(37)27-21(2)36-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(38)40-20-23-14-17-25(18-15-23)32(33,34)35/h4-15,17-18,26-27H,3,20H2,1-2H3
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18n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059375
PNG
(5-Amino-3-(4-methoxy-phenyl)-thiazolo[3,2-a]pyrimi...)
Show SMILES COc1ccc(cc1)-c1csc2nc(=O)cc(N)n12
Show InChI InChI=1S/C13H11N3O2S/c1-18-9-4-2-8(3-5-9)10-7-19-13-15-12(17)6-11(14)16(10)13/h2-7H,14H2,1H3
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18n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50452520
PNG
(CHEMBL2094089 | N6-[2-(3,5-dimethoxyphenyl)-2-(2-m...)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1C
Show InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
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19n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed 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
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004571
PNG
(8-Chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin...)
Show SMILES Nc1nc2ccc(Cl)cc2n2c(nnc12)-c1ccccc1
Show InChI InChI=1S/C15H10ClN5/c16-10-6-7-11-12(8-10)21-14(9-4-2-1-3-5-9)19-20-15(21)13(17)18-11/h1-8H,(H2,17,18)
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21n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
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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22n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed 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
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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22n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed 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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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31n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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31n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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32n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed 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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50048450
PNG
(2-Phenyl-3H-imidazo[1,2-a]quinoxalin-4-ylamine | C...)
Show SMILES Nc1nc2ccccc2n2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-15-16-19-13(11-6-2-1-3-7-11)10-20(16)14-9-5-4-8-12(14)18-15/h1-10H,(H2,17,18)
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Tested for the displacement [3H]-PIA from Adenosine A1 receptor in rat brain membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50452520
PNG
(CHEMBL2094089 | N6-[2-(3,5-dimethoxyphenyl)-2-(2-m...)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1C
Show InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
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36n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed 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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059394
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=[OH+])C1=C(C)N=C(\C(C1C#Cc1ccccc1)=C(\[O-])OCc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C31H25N3O8/c1-3-41-30(35)27-20(2)32-29(23-12-8-5-9-13-23)28(26(27)15-14-21-10-6-4-7-11-21)31(36)42-19-22-16-24(33(37)38)18-25(17-22)34(39)40/h4-13,16-18,26,36H,3,19H2,1-2H3/b31-28-
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36n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059374
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C33H25F6NO4/c1-3-43-30(41)27-20(2)40-29(23-12-8-5-9-13-23)28(26(27)15-14-21-10-6-4-7-11-21)31(42)44-19-22-16-24(32(34,35)36)18-25(17-22)33(37,38)39/h4-13,16-18,26-27H,3,19H2,1-2H3
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37n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50452520
PNG
(CHEMBL2094089 | N6-[2-(3,5-dimethoxyphenyl)-2-(2-m...)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1C
Show InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
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38n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed 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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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46n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed 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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50053929
PNG
(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
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52n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in rat striatal membranes.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059404
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2cccc(C)c2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-16-9-6-10-17-26)29(27(28)19-18-24-13-7-5-8-14-24)32(35)37-21-25-15-11-12-22(2)20-25/h5-17,20,27-28H,4,21H2,1-3H3
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52n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054674
PNG
(2-Methyl-6-phenyl-4-((E)-styryl)-1,4-dihydro-pyrid...)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H29NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-20,26-27H,3,21H2,1-2H3/b20-19+
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58n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054682
PNG
(2-Methyl-4-[(E)-2-(4-nitro-phenyl)-vinyl]-6-phenyl...)
Show SMILES CCO\C([O-])=C1\C(\C=C\c2ccc(cc2)[N+]([O-])=O)C(C(=[OH+])OCC)=C(C)N=C1c1ccccc1
Show InChI InChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-9-7-6-8-10-19)23(26(30)34-5-2)21(22)16-13-18-11-14-20(15-12-18)28(31)32/h6-16,21,30H,4-5H2,1-3H3/b16-13+,26-23-
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59n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054682
PNG
(2-Methyl-4-[(E)-2-(4-nitro-phenyl)-vinyl]-6-phenyl...)
Show SMILES CCO\C([O-])=C1\C(\C=C\c2ccc(cc2)[N+]([O-])=O)C(C(=[OH+])OCC)=C(C)N=C1c1ccccc1
Show InChI InChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-9-7-6-8-10-19)23(26(30)34-5-2)21(22)16-13-18-11-14-20(15-12-18)28(31)32/h6-16,21,30H,4-5H2,1-3H3/b16-13+,26-23-
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59n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50048458
PNG
(CHEMBL130162 | N-(2-Amino-ethyl)-2-[4-(6-oxo-1,3-d...)
Show SMILES CCCN1CN(CCC)C(=O)c2[nH]c(nc12)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H30N6O3/c1-3-11-26-14-27(12-4-2)21(29)18-20(26)25-19(24-18)15-5-7-16(8-6-15)30-13-17(28)23-10-9-22/h5-8H,3-4,9-14,22H2,1-2H3,(H,23,28)(H,24,25)
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059398
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC[Si](C)(C)C)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C29H33NO4Si/c1-6-33-28(31)25-21(2)30-27(23-15-11-8-12-16-23)26(29(32)34-19-20-35(3,4)5)24(25)18-17-22-13-9-7-10-14-22/h7-16,24-25H,6,19-20H2,1-5H3
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059399
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-3-21-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-25-15-9-5-10-16-25/h4-18,27-28H,3,21-22H2,1-2H3
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68n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059412
PNG
(2-Ethyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyrid...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1CC)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-3-27-28(31(34)36-4-2)26(21-20-23-14-8-5-9-15-23)29(30(33-27)25-18-12-7-13-19-25)32(35)37-22-24-16-10-6-11-17-24/h5-19,26,28H,3-4,22H2,1-2H3
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70n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054679
PNG
(2-Methyl-4-[(E)-2-(4-nitro-phenyl)-vinyl]-6-phenyl...)
Show SMILES CCOC(=[OH+])C1=C(C)N=C(\C(C1\C=C\c1ccc(cc1)[N+]([O-])=O)=C(\[O-])OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H28N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(31(35)39-20-23-10-6-4-7-11-23)26(27)19-16-22-14-17-25(18-15-22)33(36)37/h4-19,26,35H,3,20H2,1-2H3/b19-16+,31-28-
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72n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059377
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCCCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C33H31NO4/c1-3-37-32(35)29-24(2)34-31(27-19-11-6-12-20-27)30(28(29)22-21-26-16-9-5-10-17-26)33(36)38-23-13-18-25-14-7-4-8-15-25/h4-12,14-17,19-20,28-29H,3,13,18,23H2,1-2H3
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76n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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77n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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77n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059382
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2cccc(I)c2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H26INO4/c1-3-36-30(34)27-21(2)33-29(24-14-8-5-9-15-24)28(26(27)18-17-22-11-6-4-7-12-22)31(35)37-20-23-13-10-16-25(32)19-23/h4-16,19,26-27H,3,20H2,1-2H3
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94n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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108n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells


J Med Chem 39: 2980-9 (1996)


Article DOI: 10.1021/jm9600205
BindingDB Entry DOI: 10.7270/Q2833SQ6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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108n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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108n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054685
PNG
(2-Methyl-4-[(E)-2-(2-nitro-phenyl)-vinyl]-6-phenyl...)
Show SMILES CCO\C([O-])=C1\C(\C=C\c2ccccc2[N+]([O-])=O)C(C(=[OH+])OCC)=C(C)N=C1c1ccccc1
Show InChI InChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-12-7-6-8-13-19)23(26(30)34-5-2)20(22)16-15-18-11-9-10-14-21(18)28(31)32/h6-16,20,30H,4-5H2,1-3H3/b16-15+,26-23-
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109n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059387
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccc(C)cc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-13-9-6-10-14-26)29(27(28)20-19-24-11-7-5-8-12-24)32(35)37-21-25-17-15-22(2)16-18-25/h5-18,27-28H,4,21H2,1-3H3
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110n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059403
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2C)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(25-16-9-6-10-17-25)29(27(28)20-19-24-14-7-5-8-15-24)32(35)37-21-26-18-12-11-13-22(26)2/h5-18,27-28H,4,21H2,1-3H3
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112n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054689
PNG
(2-Methyl-6-phenyl-4-((E)-styryl)-1,4-dihydro-pyrid...)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCc2ccccc2)=C(C)N=C1c1ccccc1
Show InChI InChI=1S/C31H29NO4/c1-3-35-31(34)28-26(20-19-23-13-7-4-8-14-23)27(30(33)36-21-24-15-9-5-10-16-24)22(2)32-29(28)25-17-11-6-12-18-25/h4-20,26,28H,3,21H2,1-2H3/b20-19+
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142n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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143n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed 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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059406
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C32H29NO4/c1-3-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-21-25-15-9-5-10-16-25/h4-18,27-28H,3,21-22H2,1-2H3
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146n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054687
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(C)N=C1c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-31(34)28-26(20-19-23-13-7-4-8-14-23)27(30(33)36-21-24-15-9-5-10-16-24)22(2)32-29(28)25-17-11-6-12-18-25/h4-18,26,28H,3,21H2,1-2H3
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169n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
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