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PubMed code 9873431

Compile data set for download or QSAR
Found 18 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))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50070866
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1c1ccon1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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+/m0/s1
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 7.80n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50070867
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)/t5-,7-,8-,11-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50070864
PNG
((2R,3R,4S,5S)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13Cl2N5O4/c1-21-17-8-5-9(16-11(13)15-8)18(3-14-5)10-7(20)6(19)4(2-12)22-10/h3-4,6-7,10,19-20H,2H2,1H3,(H,15,16,17)/t4-,6-,7-,10-/m1/s1
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 26n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50070865
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c1ccon1
Show InChI InChI=1S/C13H13ClN6O5/c1-23-19-10-6-11(17-13(14)16-10)20(4-15-6)12-8(22)7(21)9(25-12)5-2-3-24-18-5/h2-4,7-9,12,21-22H,1H3,(H,16,17,19)/t7-,8+,9+,12+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50070863
PNG
((2S,3S,4R,5R)-5-(6-Benzylamino-purin-9-yl)-3,4-dih...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
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 41n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as inhibition of [125I]-AB-MECA binding to human receptor expressed in HEK 293 cells

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 54n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 56n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50070864
PNG
((2R,3R,4S,5S)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13Cl2N5O4/c1-21-17-8-5-9(16-11(13)15-8)18(3-14-5)10-7(20)6(19)4(2-12)22-10/h3-4,6-7,10,19-20H,2H2,1H3,(H,15,16,17)/t4-,6-,7-,10-/m1/s1
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 74n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50070865
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c1ccon1
Show InChI InChI=1S/C13H13ClN6O5/c1-23-19-10-6-11(17-13(14)16-10)20(4-15-6)12-8(22)7(21)9(25-12)5-2-3-24-18-5/h2-4,7-9,12,21-22H,1H3,(H,16,17,19)/t7-,8+,9+,12+/m0/s1
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 620n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50070867
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)/t5-,7-,8-,11-/m1/s1
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 1.23E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50070866
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1c1ccon1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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+/m0/s1
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 1.90E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50070866
PNG
((2R,3R,4S,5R)-2-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1c1ccon1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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+/m0/s1
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 1.90E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50070863
PNG
((2S,3S,4R,5R)-5-(6-Benzylamino-purin-9-yl)-3,4-dih...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
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 2.10E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50070863
PNG
((2S,3S,4R,5R)-5-(6-Benzylamino-purin-9-yl)-3,4-dih...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
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 2.40E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50070864
PNG
((2R,3R,4S,5S)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13Cl2N5O4/c1-21-17-8-5-9(16-11(13)15-8)18(3-14-5)10-7(20)6(19)4(2-12)22-10/h3-4,6-7,10,19-20H,2H2,1H3,(H,15,16,17)/t4-,6-,7-,10-/m1/s1
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 4.65E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50070865
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c1ccon1
Show InChI InChI=1S/C13H13ClN6O5/c1-23-19-10-6-11(17-13(14)16-10)20(4-15-6)12-8(22)7(21)9(25-12)5-2-3-24-18-5/h2-4,7-9,12,21-22H,1H3,(H,16,17,19)/t7-,8+,9+,12+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50070867
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-methoxyamino-purin-9-y...)
Show SMILES CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)/t5-,7-,8-,11-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum

Bioorg Med Chem Lett 8: 1767-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V3R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%