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PubMed code 10479279

Compile data set for download or QSAR
Found 20 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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PubMed
 1.20n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080399
PNG
((2R,3R,4S,5R)-2-[6-((1R,2R)-2-Hydroxy-cyclopentyla...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc12
Show InChI InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9-,11-,12-,15-/m1/s1
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PubMed
 3.10n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080389
PNG
((2S,3S,4R,5R)-2-Chloromethyl-5-[2-chloro-6-(4-phen...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NN3CCC(CC3)Sc3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C21H24Cl2N6O3S/c22-10-14-16(30)17(31)20(32-14)29-11-24-15-18(25-21(23)26-19(15)29)27-28-8-6-13(7-9-28)33-12-4-2-1-3-5-12/h1-5,11,13-14,16-17,20,30-31H,6-10H2,(H,25,26,27)/t14-,16-,17-,20-/m1/s1
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 3.60n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080400
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(piperidin-1-ylamino)-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NN3CCCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN6O4/c16-15-18-12(20-21-4-2-1-3-5-21)9-13(19-15)22(7-17-9)14-11(25)10(24)8(6-23)26-14/h7-8,10-11,14,23-25H,1-6H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 4.70n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 11n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080395
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-((S)-1-methyl-2-phenox...)
Show SMILES C[C@@H](COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12+,14+,15+,18+/m0/s1
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 15n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080390
PNG
((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
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 25n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080397
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(1-methyl-2-phenoxy-et...)
Show SMILES CC(COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10?,12-,14-,15-,18-/m1/s1
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 43n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080396
PNG
((2R,3R,4R,5R)-5-(6-Cyclohexylamino-purin-9-yl)-2-h...)
Show SMILES CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
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 76n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080390
PNG
((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
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 98n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50080394
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-((R)-1-methyl-2-phenox...)
Show SMILES C[C@H](COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
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 100n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080395
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-((S)-1-methyl-2-phenox...)
Show SMILES C[C@@H](COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12+,14+,15+,18+/m0/s1
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 245n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
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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 321n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080397
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(1-methyl-2-phenoxy-et...)
Show SMILES CC(COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10?,12-,14-,15-,18-/m1/s1
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 1.09E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080389
PNG
((2S,3S,4R,5R)-2-Chloromethyl-5-[2-chloro-6-(4-phen...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NN3CCC(CC3)Sc3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C21H24Cl2N6O3S/c22-10-14-16(30)17(31)20(32-14)29-11-24-15-18(25-21(23)26-19(15)29)27-28-8-6-13(7-9-28)33-12-4-2-1-3-5-12/h1-5,11,13-14,16-17,20,30-31H,6-10H2,(H,25,26,27)/t14-,16-,17-,20-/m1/s1
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 1.15E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080399
PNG
((2R,3R,4S,5R)-2-[6-((1R,2R)-2-Hydroxy-cyclopentyla...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc12
Show InChI InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9-,11-,12-,15-/m1/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080400
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(piperidin-1-ylamino)-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NN3CCCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN6O4/c16-15-18-12(20-21-4-2-1-3-5-21)9-13(19-15)22(7-17-9)14-11(25)10(24)8(6-23)26-14/h7-8,10-11,14,23-25H,1-6H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 1.49E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080396
PNG
((2R,3R,4R,5R)-5-(6-Cyclohexylamino-purin-9-yl)-2-h...)
Show SMILES CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
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 5.70E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50080394
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-((R)-1-methyl-2-phenox...)
Show SMILES C[C@H](COc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
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 7.42E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


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

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 9.90E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain

J Med Chem 42: 3463-77 (1999)


Article DOI: 10.1021/jm960682u
BindingDB Entry DOI: 10.7270/Q2222SZR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%