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PubMed code 10212125

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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))
BDBM50369514
PNG
(CHEMBL605266)
Show SMILES CNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-22-12(28)6-11-14(29)15(30)18(31-11)27-8-24-13-16(25-19(20)26-17(13)27)23-7-9-3-2-4-10(21)5-9/h2-5,8,11,14-15,18,29-30H,6-7H2,1H3,(H,22,28)(H,23,25,26)/t11-,14+,15+,18?/m1/s1
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PubMed
0.330n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50369512
PNG
(CHEMBL605054)
Show SMILES CNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C19H21IN6O4/c1-21-13(27)6-12-15(28)16(29)19(30-12)26-9-25-14-17(23-8-24-18(14)26)22-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,15-16,19,28-29H,6-7H2,1H3,(H,21,27)(H,22,23,24)/t12-,15+,16+,19?/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50369503
PNG
(CHEMBL606312)
Show SMILES O[C@@H]1[C@H](O)C(O[C@@H]1c1ccon1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H16ClIN6O4/c20-19-24-16(22-7-9-2-1-3-10(21)6-9)12-17(25-19)27(8-23-12)18-14(29)13(28)15(31-18)11-4-5-30-26-11/h1-6,8,13-15,18,28-29H,7H2,(H,22,24,25)/t13-,14+,15-,18?/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50369509
PNG
(CHEMBL605885)
Show SMILES CCNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NNc3ccc(cc3)S(N)(=O)=O)ncnc12 |r|
Show InChI InChI=1S/C19H24N8O6S/c1-2-21-13(28)7-12-15(29)16(30)19(33-12)27-9-24-14-17(22-8-23-18(14)27)26-25-10-3-5-11(6-4-10)34(20,31)32/h3-6,8-9,12,15-16,19,25,29-30H,2,7H2,1H3,(H,21,28)(H2,20,31,32)(H,22,23,26)/t12-,15+,16+,19?/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50369515
PNG
(CHEMBL604636)
Show SMILES COc1cccc(CNc2nc(Cl)nc3n(cnc23)C2O[C@@H]([C@H](O)[C@@H]2O)c2ccon2)c1 |r|
Show InChI InChI=1S/C20H19ClN6O5/c1-30-11-4-2-3-10(7-11)8-22-17-13-18(25-20(21)24-17)27(9-23-13)19-15(29)14(28)16(32-19)12-5-6-31-26-12/h2-7,9,14-16,19,28-29H,8H2,1H3,(H,22,24,25)/t14-,15+,16-,19?/m1/s1
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31n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50369511
PNG
(CHEMBL605468)
Show SMILES CNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O4/c1-20-13(26)7-12-15(27)16(28)19(29-12)25-10-24-14-17(22-9-23-18(14)25)21-8-11-5-3-2-4-6-11/h2-6,9-10,12,15-16,19,27-28H,7-8H2,1H3,(H,20,26)(H,21,22,23)/t12-,15+,16+,19?/m1/s1
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41n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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120n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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550n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity athuman Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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580n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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733n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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4.45E+3n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/an/a 89n/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human adenosine A3 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/an/a 384n/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human adenosine A3 receptor


J Med Chem 42: 1393-400 (1999)


Article DOI: 10.1021/jm981090+
BindingDB Entry DOI: 10.7270/Q2SB46DK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%