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PubMed code 22831801

Compile data set for download or QSAR
Found 8 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
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390013
PNG
(CHEMBL2071529)
Show SMILES COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1
Show InChI InChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25)
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PubMed
6.00E+3n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390014
PNG
(CHEMBL2071530)
Show SMILES CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2)s1
Show InChI InChI=1S/C18H16F3N5O3S2/c1-2-15-24-25-17(30-15)26-31(28,29)14-9-7-13(8-10-14)23-16(27)22-12-5-3-11(4-6-12)18(19,20)21/h3-10H,2H2,1H3,(H,25,26)(H2,22,23,27)
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PubMed
1.00E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM59704
PNG
(1-(3,4-dichlorophenyl)-3-[4-[(3,4-dimethyl-1,2-oxa...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C
Show InChI InChI=1S/C18H16Cl2N4O4S/c1-10-11(2)23-28-17(10)24-29(26,27)14-6-3-12(4-7-14)21-18(25)22-13-5-8-15(19)16(20)9-13/h3-9,24H,1-2H3,(H2,21,22,25)
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1.30E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390015
PNG
(CHEMBL2071532)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C
Show InChI InChI=1S/C18H16Cl2N4O4S/c1-10-11(2)23-28-17(10)24-29(26,27)16-5-3-14(4-6-16)21-18(25)22-15-8-12(19)7-13(20)9-15/h3-9,24H,1-2H3,(H2,21,22,25)
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2.70E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390016
PNG
(CHEMBL2071534)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1C
Show InChI InChI=1S/C18H16ClFN4O4S/c1-10-11(2)23-28-17(10)24-29(26,27)14-6-3-12(4-7-14)21-18(25)22-13-5-8-16(20)15(19)9-13/h3-9,24H,1-2H3,(H2,21,22,25)
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4.20E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390017
PNG
(CHEMBL2071537)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2)c1C
Show InChI InChI=1S/C19H17F3N4O4S/c1-11-12(2)25-30-17(11)26-31(28,29)16-9-7-15(8-10-16)24-18(27)23-14-5-3-13(4-6-14)19(20,21)22/h3-10,26H,1-2H3,(H2,23,24,27)
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PubMed
4.50E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM50390018
PNG
(CHEMBL2071539)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)c1C
Show InChI InChI=1S/C20H22N4O4S/c1-12-5-6-17(11-13(12)2)22-20(25)21-16-7-9-18(10-8-16)29(26,27)24-19-14(3)15(4)23-28-19/h5-11,24H,1-4H3,(H2,21,22,25)
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n/an/a 130n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y1R expressed in human 1321N1 cells assessed as inhibition of 2-MeSADP-induced increase in intracellular inositol phos...


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))
BDBM59704
PNG
(1-(3,4-dichlorophenyl)-3-[4-[(3,4-dimethyl-1,2-oxa...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C
Show InChI InChI=1S/C18H16Cl2N4O4S/c1-10-11(2)23-28-17(10)24-29(26,27)14-6-3-12(4-7-14)21-18(25)22-13-5-8-15(19)16(20)9-13/h3-9,24H,1-2H3,(H2,21,22,25)
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PubMed
n/an/a 140n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y1R expressed in human 1321N1 cells assessed as inhibition of 2-MeSADP-induced increase in intracellular inositol phos...


Bioorg Med Chem 20: 5254-61 (2012)


Article DOI: 10.1016/j.bmc.2012.06.044
BindingDB Entry DOI: 10.7270/Q2BP03V2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%