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PubMed code 20005704

Compile data set for download or QSAR
Found 7 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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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Article
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n/an/a 2.10n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305984
PNG
(5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)...)
Show SMILES COCc1nc(-c2ccc(Cl)cc2)c(nc1C(=S)NC1CCC(F)(F)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23Cl2F2N3OS/c1-33-14-20-23(24(34)30-19-10-12-25(28,29)13-11-19)32-22(16-4-8-18(27)9-5-16)21(31-20)15-2-6-17(26)7-3-15/h2-9,19H,10-14H2,1H3,(H,30,34)
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305985
PNG
(5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)...)
Show SMILES COCc1nc(-c2ccc(Cl)cc2)c(nc1C(=O)NC1CCC(F)(F)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23Cl2F2N3O2/c1-34-14-20-23(24(33)30-19-10-12-25(28,29)13-11-19)32-22(16-4-8-18(27)9-5-16)21(31-20)15-2-6-17(26)7-3-15/h2-9,19H,10-14H2,1H3,(H,30,33)
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n/an/a 2.90n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305987
PNG
(5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)...)
Show SMILES FC1(F)CCC(CC1)NC(=S)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19Cl2F2N3S/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31)
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n/an/a 4.5n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305988
PNG
(5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)...)
Show SMILES FC1(F)CCC(CC1)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19Cl2F2N3O/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31)
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n/an/a 5.30n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305986
PNG
(5,6-bis(4-chlorophenyl)-N-cyclohexylpyrazine-2-car...)
Show SMILES Clc1ccc(cc1)-c1ncc(nc1-c1ccc(Cl)cc1)C(=S)NC1CCCCC1
Show InChI InChI=1S/C23H21Cl2N3S/c24-17-10-6-15(7-11-17)21-22(16-8-12-18(25)13-9-16)28-20(14-26-21)23(29)27-19-4-2-1-3-5-19/h6-14,19H,1-5H2,(H,27,29)
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n/an/a 5.80n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM35878
PNG
(5,6-bis(4-chlorophenyl)-N-cyclohexylpyrazine-2-car...)
Show SMILES Clc1ccc(cc1)-c1ncc(nc1-c1ccc(Cl)cc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H21Cl2N3O/c24-17-10-6-15(7-11-17)21-22(16-8-12-18(25)13-9-16)28-20(14-26-21)23(29)27-19-4-2-1-3-5-19/h6-14,19H,1-5H2,(H,27,29)
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n/an/a 16.6n/an/an/an/an/an/a



AstraZeneca R&D M£lndal

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 479-82 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.125
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%