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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50039125   
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


(Homo sapiens (human))
BDBM50315548
PNG
(8-(2-Thioxo-7(3-m-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1cccc(c1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-3-1-4-10(7-9)22-14-12(25-16(22)24)15-19-13(11-5-2-6-23-11)20-21(15)8-18-14/h1-8H
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0.00820n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315541
PNG
(8-(2-Thioxo-7(3-allyl)-2-(2-furyl)thiazole[4,3-e]1...)
Show SMILES C=CCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h2-4,6-7H,1,5H2
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0.0160n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315544
PNG
(8-(2-Thioxo-7(3-p-chlorophenyl.)-2-(2-furyl)thiazo...)
Show SMILES Clc1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8ClN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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0.0300n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315545
PNG
(8-(2-Thioxo-7(3-m-chlorophenyl)-2-(2-furyl)thiazol...)
Show SMILES Clc1cccc(c1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8ClN5OS2/c17-9-3-1-4-10(7-9)22-14-12(25-16(22)24)15-19-13(11-5-2-6-23-11)20-21(15)8-18-14/h1-8H
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0.0380n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315538
PNG
(8-(2-Thioxo-7(3-ethyl)-2-(2-furyl)thiazolo[4,3-e]1...)
Show SMILES CCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C12H9N5OS2/c1-2-16-10-8(20-12(16)19)11-14-9(7-4-3-5-18-7)15-17(11)6-13-10/h3-6H,2H2,1H3
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0.0960n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315540
PNG
(8-(2-Thioxo-7(3-butyl)-2-(2-furyl),thiazolo,[4,3-e...)
Show SMILES CCCCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C14H13N5OS2/c1-2-3-6-18-12-10(22-14(18)21)13-16-11(9-5-4-7-20-9)17-19(13)8-15-12/h4-5,7-8H,2-3,6H2,1H3
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0.120n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315544
PNG
(8-(2-Thioxo-7(3-p-chlorophenyl.)-2-(2-furyl)thiazo...)
Show SMILES Clc1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8ClN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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0.152n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315545
PNG
(8-(2-Thioxo-7(3-m-chlorophenyl)-2-(2-furyl)thiazol...)
Show SMILES Clc1cccc(c1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8ClN5OS2/c17-9-3-1-4-10(7-9)22-14-12(25-16(22)24)15-19-13(11-5-2-6-23-11)20-21(15)8-18-14/h1-8H
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0.190n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315539
PNG
(8-(2-Thioxo-7(3-propyl)-2-(2-furyl)thiazolo[4,3-e]...)
Show SMILES CCCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C13H11N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h3-4,6-7H,2,5H2,1H3
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0.380n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315546
PNG
(8-(2-Thioxo-7(3-o-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1ccccc1-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-4-1-2-5-10(9)22-14-12(25-16(22)24)15-19-13(11-6-3-7-23-11)20-21(15)8-18-14/h1-8H
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0.400n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315547
PNG
(8-(2-Thioxo-7(3-p-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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0.570n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315546
PNG
(8-(2-Thioxo-7(3-o-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1ccccc1-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-4-1-2-5-10(9)22-14-12(25-16(22)24)15-19-13(11-6-3-7-23-11)20-21(15)8-18-14/h1-8H
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0.700n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315542
PNG
(8-(2-Thioxo-7(3-phenyl)-2-(2-furyl)thiazolo[4,3-e]...)
Show SMILES S=c1sc2c(ncn3nc(nc23)-c2ccco2)n1-c1ccccc1
Show InChI InChI=1S/C16H9N5OS2/c23-16-21(10-5-2-1-3-6-10)14-12(24-16)15-18-13(11-7-4-8-22-11)19-20(15)9-17-14/h1-9H
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1.10n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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1.23n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315543
PNG
(8-(2-Thioxo-7(3-p fluorophenyl)-2-(2-furyl)thiazol...)
Show SMILES Fc1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8FN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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2.02n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315548
PNG
(8-(2-Thioxo-7(3-m-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1cccc(c1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-3-1-4-10(7-9)22-14-12(25-16(22)24)15-19-13(11-5-2-6-23-11)20-21(15)8-18-14/h1-8H
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2.62n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315543
PNG
(8-(2-Thioxo-7(3-p fluorophenyl)-2-(2-furyl)thiazol...)
Show SMILES Fc1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8FN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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3.21n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50315538
PNG
(8-(2-Thioxo-7(3-ethyl)-2-(2-furyl)thiazolo[4,3-e]1...)
Show SMILES CCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C12H9N5OS2/c1-2-16-10-8(20-12(16)19)11-14-9(7-4-3-5-18-7)15-17(11)6-13-10/h3-6H,2H2,1H3
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3.56n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315547
PNG
(8-(2-Thioxo-7(3-p-iodophenyl)-2-(2-furyl)thiazolo[...)
Show SMILES Ic1ccc(cc1)-n1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C16H8IN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
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6.13n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315541
PNG
(8-(2-Thioxo-7(3-allyl)-2-(2-furyl)thiazole[4,3-e]1...)
Show SMILES C=CCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h2-4,6-7H,1,5H2
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19.0n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315542
PNG
(8-(2-Thioxo-7(3-phenyl)-2-(2-furyl)thiazolo[4,3-e]...)
Show SMILES S=c1sc2c(ncn3nc(nc23)-c2ccco2)n1-c1ccccc1
Show InChI InChI=1S/C16H9N5OS2/c23-16-21(10-5-2-1-3-6-10)14-12(24-16)15-18-13(11-7-4-8-22-11)19-20(15)9-17-14/h1-9H
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48.0n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315540
PNG
(8-(2-Thioxo-7(3-butyl)-2-(2-furyl),thiazolo,[4,3-e...)
Show SMILES CCCCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C14H13N5OS2/c1-2-3-6-18-12-10(22-14(18)21)13-16-11(9-5-4-7-20-9)17-19(13)8-15-12/h4-5,7-8H,2-3,6H2,1H3
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148n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50315539
PNG
(8-(2-Thioxo-7(3-propyl)-2-(2-furyl)thiazolo[4,3-e]...)
Show SMILES CCCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C13H11N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h3-4,6-7H,2,5H2,1H3
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228n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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594n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay


Bioorg Med Chem 18: 2491-500 (2010)


Article DOI: 10.1016/j.bmc.2010.02.048
BindingDB Entry DOI: 10.7270/Q27W6D57
More data for this
Ligand-Target Pair