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PubMed code 11881988

Compile data set for download or QSAR
Found 16 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 A1


(Rattus norvegicus (rat))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080398
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-[6-((S)-1-methyl-2...)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1
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 11n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50370194
PNG
(CHEMBL603974)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1(C)O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1
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 23n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50369353
PNG
(CHEMBL603977)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@@]1(C)O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-17-15-18(22-10-21-17)25(11-23-15)19-20(2,28)16(27)14(9-26)29-19/h3-7,10-12,14,16,19,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14+,16+,19?,20+/m0/s1
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 50n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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 53n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50370196
PNG
(CHEMBL606061)
Show SMILES CC1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C16H23N5O4/c1-16(13(24)12(23)10(6-22)25-16)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,22-24H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16?/m1/s1
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 100n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50080398
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-[6-((S)-1-methyl-2...)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1
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 240n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		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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 260n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50370195
PNG
(CHEMBL605646)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1(C)O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14+,16+,17+,20?/m0/s1
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 270n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
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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 380n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A2A receptor of rat brain striatum using [3H]-CGS- 21680

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50370194
PNG
(CHEMBL603974)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1(C)O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1
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 670n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50370196
PNG
(CHEMBL606061)
Show SMILES CC1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C16H23N5O4/c1-16(13(24)12(23)10(6-22)25-16)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,22-24H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16?/m1/s1
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 5.17E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50370195
PNG
(CHEMBL605646)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1(C)O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14+,16+,17+,20?/m0/s1
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 6.16E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50370197
PNG
(CHEMBL606060)
Show SMILES CC1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12 |r,w:1.10|
Show InChI InChI=1S/C11H15N5O4/c1-11(8(19)7(18)5(2-17)20-11)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11?/m1/s1
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 7.70E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50369353
PNG
(CHEMBL603977)
Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@@]1(C)O |r|
Show InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-17-15-18(22-10-21-17)25(11-23-15)19-20(2,28)16(27)14(9-26)29-19/h3-7,10-12,14,16,19,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14+,16+,19?,20+/m0/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX

J Med Chem 45: 1196-202 (2002)


BindingDB Entry DOI: 10.7270/Q2542PB2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%