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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM50267544'   
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))
BDBM50267544
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c1-13(14-2-4-15(5-3-14)20(23,24)25)19(28)26-6-8-27(9-7-26)31(29,30)18-11-16(21)10-17(22)12-18/h2-5,10-13H,6-9H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267544
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c1-13(14-2-4-15(5-3-14)20(23,24)25)19(28)26-6-8-27(9-7-26)31(29,30)18-11-16(21)10-17(22)12-18/h2-5,10-13H,6-9H2,1H3
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n/an/a 400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267544
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c1-13(14-2-4-15(5-3-14)20(23,24)25)19(28)26-6-8-27(9-7-26)31(29,30)18-11-16(21)10-17(22)12-18/h2-5,10-13H,6-9H2,1H3
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n/an/an/an/a 1.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267544
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c1-13(14-2-4-15(5-3-14)20(23,24)25)19(28)26-6-8-27(9-7-26)31(29,30)18-11-16(21)10-17(22)12-18/h2-5,10-13H,6-9H2,1H3
PDB

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Article
PubMed
n/an/an/an/a 11n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair