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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50035356   
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 A2a and A3


(Rattus norvegicus)
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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0.330n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity for rat Adenosine A3 receptor


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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1n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50124121
PNG
(2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)
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75n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50124120
PNG
(2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O
Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)
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326n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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406n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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470n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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780n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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820n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50124121
PNG
(2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)
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1.35E+3n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50124121
PNG
(2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus (rat))
BDBM50124119
PNG
(5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...)
Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50124120
PNG
(2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O
Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50124120
PNG
(2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O
Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)
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1.71E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 13: 817-20 (2003)


Article DOI: 10.1016/s0960-894x(03)00027-1
BindingDB Entry DOI: 10.7270/Q2M32WB7
More data for this
Ligand-Target Pair