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PubMed code 20542694

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
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321586
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(4-pent...)
Show SMILES CCCCCc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(C)C)cc1
Show InChI InChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32)
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140n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321585
PNG
(1-(2-(2-tert-butylphenyl)benzofuran-7-yl)-3-(4-(tr...)
Show SMILES CC(C)(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
Show InChI InChI=1S/C26H23F3N2O3/c1-25(2,3)20-9-5-4-8-19(20)22-15-16-7-6-10-21(23(16)33-22)31-24(32)30-17-11-13-18(14-12-17)34-26(27,28)29/h4-15H,1-3H3,(H2,30,31,32)
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400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321584
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(4-(tri...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
Show InChI InChI=1S/C25H21F3N2O3/c1-15(2)19-7-3-4-8-20(19)22-14-16-6-5-9-21(23(16)32-22)30-24(31)29-17-10-12-18(13-11-17)33-25(26,27)28/h3-15H,1-2H3,(H2,29,30,31)
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600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321587
PNG
(1-(4-butoxyphenyl)-3-(2-(2-isopropylphenyl)benzofu...)
Show SMILES CCCCOc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(C)C)cc1
Show InChI InChI=1S/C28H30N2O3/c1-4-5-17-32-22-15-13-21(14-16-22)29-28(31)30-25-12-8-9-20-18-26(33-27(20)25)24-11-7-6-10-23(24)19(2)3/h6-16,18-19H,4-5,17H2,1-3H3,(H2,29,30,31)
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640n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321588
PNG
(1-(4-chlorophenyl)-3-(2-(2-isopropylphenyl)benzofu...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(Cl)cc3)c2o1
Show InChI InChI=1S/C24H21ClN2O2/c1-15(2)19-7-3-4-8-20(19)22-14-16-6-5-9-21(23(16)29-22)27-24(28)26-18-12-10-17(25)11-13-18/h3-15H,1-2H3,(H2,26,27,28)
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760n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321583
PNG
(1-(4-(trifluoromethoxy)phenyl)-3-(2-(2-(trifluorom...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C23H14F6N2O3/c24-22(25,26)17-6-2-1-5-16(17)19-12-13-4-3-7-18(20(13)33-19)31-21(32)30-14-8-10-15(11-9-14)34-23(27,28)29/h1-12H,(H2,30,31,32)
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2.50E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321589
PNG
(1-(4-tert-butylphenyl)-3-(2-(2-isopropylphenyl)ben...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(cc3)C(C)(C)C)c2o1
Show InChI InChI=1S/C28H30N2O2/c1-18(2)22-10-6-7-11-23(22)25-17-19-9-8-12-24(26(19)32-25)30-27(31)29-21-15-13-20(14-16-21)28(3,4)5/h6-18H,1-5H3,(H2,29,30,31)
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321586
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(4-pent...)
Show SMILES CCCCCc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(C)C)cc1
Show InChI InChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32)
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n/an/a 630n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321589
PNG
(1-(4-tert-butylphenyl)-3-(2-(2-isopropylphenyl)ben...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(cc3)C(C)(C)C)c2o1
Show InChI InChI=1S/C28H30N2O2/c1-18(2)22-10-6-7-11-23(22)25-17-19-9-8-12-24(26(19)32-25)30-27(31)29-21-15-13-20(14-16-21)28(3,4)5/h6-18H,1-5H3,(H2,29,30,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321593
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(4-meth...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(C)c(c3)C(F)(F)F)c2o1
Show InChI InChI=1S/C26H23F3N2O2/c1-15(2)19-8-4-5-9-20(19)23-13-17-7-6-10-22(24(17)33-23)31-25(32)30-18-12-11-16(3)21(14-18)26(27,28)29/h4-15H,1-3H3,(H2,30,31,32)
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321588
PNG
(1-(4-chlorophenyl)-3-(2-(2-isopropylphenyl)benzofu...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(Cl)cc3)c2o1
Show InChI InChI=1S/C24H21ClN2O2/c1-15(2)19-7-3-4-8-20(19)22-14-16-6-5-9-21(23(16)29-22)27-24(28)26-18-12-10-17(25)11-13-18/h3-15H,1-2H3,(H2,26,27,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321587
PNG
(1-(4-butoxyphenyl)-3-(2-(2-isopropylphenyl)benzofu...)
Show SMILES CCCCOc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(C)C)cc1
Show InChI InChI=1S/C28H30N2O3/c1-4-5-17-32-22-15-13-21(14-16-22)29-28(31)30-25-12-8-9-20-18-26(33-27(20)25)24-11-7-6-10-23(24)19(2)3/h6-16,18-19H,4-5,17H2,1-3H3,(H2,29,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321585
PNG
(1-(2-(2-tert-butylphenyl)benzofuran-7-yl)-3-(4-(tr...)
Show SMILES CC(C)(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
Show InChI InChI=1S/C26H23F3N2O3/c1-25(2,3)20-9-5-4-8-19(20)22-15-16-7-6-10-21(23(16)33-22)31-24(32)30-17-11-13-18(14-12-17)34-26(27,28)29/h4-15H,1-3H3,(H2,30,31,32)
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n/an/a 4.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321584
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(4-(tri...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
Show InChI InChI=1S/C25H21F3N2O3/c1-15(2)19-7-3-4-8-20(19)22-14-16-6-5-9-21(23(16)32-22)30-24(31)29-17-10-12-18(13-11-17)33-25(26,27)28/h3-15H,1-2H3,(H2,29,30,31)
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n/an/a 4.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321595
PNG
(1-(2-(2-isopropylphenyl)benzofuran-7-yl)-3-(3-(tri...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c2o1
Show InChI InChI=1S/C25H21F3N2O2/c1-15(2)19-10-3-4-11-20(19)22-13-16-7-5-12-21(23(16)32-22)30-24(31)29-18-9-6-8-17(14-18)25(26,27)28/h3-15H,1-2H3,(H2,29,30,31)
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n/an/a 5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321583
PNG
(1-(4-(trifluoromethoxy)phenyl)-3-(2-(2-(trifluorom...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C23H14F6N2O3/c24-22(25,26)17-6-2-1-5-16(17)19-12-13-4-3-7-18(20(13)33-19)31-21(32)30-14-8-10-15(11-9-14)34-23(27,28)29/h1-12H,(H2,30,31,32)
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n/an/a 6.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321594
PNG
(1-(4-(dimethylamino)phenyl)-3-(2-(2-isopropylpheny...)
Show SMILES CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(cc3)N(C)C)c2o1
Show InChI InChI=1S/C26H27N3O2/c1-17(2)21-9-5-6-10-22(21)24-16-18-8-7-11-23(25(18)31-24)28-26(30)27-19-12-14-20(15-13-19)29(3)4/h5-17H,1-4H3,(H2,27,28,30)
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321591
PNG
(1-(2-(2-chlorophenyl)benzofuran-7-yl)-3-(4-(triflu...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2ccccc2Cl)cc1
Show InChI InChI=1S/C22H14ClF3N2O3/c23-17-6-2-1-5-16(17)19-12-13-4-3-7-18(20(13)30-19)28-21(29)27-14-8-10-15(11-9-14)31-22(24,25)26/h1-12H,(H2,27,28,29)
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n/an/a>2.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321592
PNG
(1-(2-(2-isopropoxyphenyl)benzofuran-7-yl)-3-(4-(tr...)
Show SMILES CC(C)Oc1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
Show InChI InChI=1S/C25H21F3N2O4/c1-15(2)32-21-9-4-3-7-19(21)22-14-16-6-5-8-20(23(16)33-22)30-24(31)29-17-10-12-18(13-11-17)34-25(26,27)28/h3-15H,1-2H3,(H2,29,30,31)
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n/an/a>2.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50321590
PNG
(1-(4-(trifluoromethoxy)phenyl)-3-(2-(3-(trifluorom...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2cccc3cc(oc23)-c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H14F6N2O3/c24-22(25,26)15-5-1-3-13(11-15)19-12-14-4-2-6-18(20(14)33-19)31-21(32)30-16-7-9-17(10-8-16)34-23(27,28)29/h1-12H,(H2,30,31,32)
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UniProtKB/SwissProt

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UniChem

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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 20: 4104-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.072
BindingDB Entry DOI: 10.7270/Q2HX1DNF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%