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PubMed code 23083016

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
Cannabinoid receptor


(MOUSE)
BDBM60536
PNG
(BDBM50399283 | US9102622, 13.2)
Show SMILES FS(=O)(=O)CCCCCCCc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
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99n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50399279
PNG
(CHEMBL2180822)
Show SMILES FS(=O)(=O)CCCCOc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
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104n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50399282
PNG
(CHEMBL2180817 | US9102622, 13.4)
Show SMILES FS(=O)(=O)CCCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C18H21FO3S/c19-23(20,21)14-6-2-5-7-16-10-12-18(13-11-16)22-15-17-8-3-1-4-9-17/h1,3-4,8-13H,2,5-7,14-15H2
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118n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50399281
PNG
(CHEMBL2180818 | US9102622, 14.1)
Show SMILES Oc1ccc(CCCCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C13H19FO3S/c14-18(16,17)11-5-3-1-2-4-6-12-7-9-13(15)10-8-12/h7-10,15H,1-6,11H2
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163n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50399280
PNG
(CHEMBL2180821 | US9102622, 14.4)
Show SMILES Oc1ccc(CCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C11H15FO3S/c12-16(14,15)9-3-1-2-4-10-5-7-11(13)8-6-10/h5-8,13H,1-4,9H2
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192n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50399282
PNG
(CHEMBL2180817 | US9102622, 13.4)
Show SMILES FS(=O)(=O)CCCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C18H21FO3S/c19-23(20,21)14-6-2-5-7-16-10-12-18(13-11-16)22-15-17-8-3-1-4-9-17/h1,3-4,8-13H,2,5-7,14-15H2
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194n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50399279
PNG
(CHEMBL2180822)
Show SMILES FS(=O)(=O)CCCCOc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
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203n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM60536
PNG
(BDBM50399283 | US9102622, 13.2)
Show SMILES FS(=O)(=O)CCCCCCCc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
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335n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50399280
PNG
(CHEMBL2180821 | US9102622, 14.4)
Show SMILES Oc1ccc(CCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C11H15FO3S/c12-16(14,15)9-3-1-2-4-10-5-7-11(13)8-6-10/h5-8,13H,1-4,9H2
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577n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50399281
PNG
(CHEMBL2180818 | US9102622, 14.1)
Show SMILES Oc1ccc(CCCCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C13H19FO3S/c14-18(16,17)11-5-3-1-2-4-6-12-7-9-13(15)10-8-12/h7-10,15H,1-6,11H2
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698n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399285
PNG
(CHEMBL2180820 | US9102622, 14.3)
Show SMILES Oc1ccccc1CCCCCCCS(F)(=O)=O
Show InChI InChI=1S/C13H19FO3S/c14-18(16,17)11-7-3-1-2-4-8-12-9-5-6-10-13(12)15/h5-6,9-10,15H,1-4,7-8,11H2
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n/an/a 56.1n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399287
PNG
(CHEMBL2180557)
Show SMILES FS(=O)(=O)CCCCCCCc1ccccc1OCc1ccccc1
Show InChI InChI=1S/C20H25FO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
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n/an/a 116n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399279
PNG
(CHEMBL2180822)
Show SMILES FS(=O)(=O)CCCCOc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
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n/an/a 156n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399286
PNG
(CHEMBL2180819 | US9102622, 14.2)
Show SMILES Oc1cccc(CCCCCCCS(F)(=O)=O)c1
Show InChI InChI=1S/C13H19FO3S/c14-18(16,17)10-5-3-1-2-4-7-12-8-6-9-13(15)11-12/h6,8-9,11,15H,1-5,7,10H2
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n/an/a 190n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399282
PNG
(CHEMBL2180817 | US9102622, 13.4)
Show SMILES FS(=O)(=O)CCCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C18H21FO3S/c19-23(20,21)14-6-2-5-7-16-10-12-18(13-11-16)22-15-17-8-3-1-4-9-17/h1,3-4,8-13H,2,5-7,14-15H2
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n/an/a 201n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399288
PNG
(CHEMBL2180830 | US9102622, 13.1)
Show SMILES FS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H25FO3S/c21-25(22,23)16-8-3-1-2-5-9-18-12-14-20(15-13-18)24-17-19-10-6-4-7-11-19/h4,6-7,10-15H,1-3,5,8-9,16-17H2
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n/an/a 249n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399280
PNG
(CHEMBL2180821 | US9102622, 14.4)
Show SMILES Oc1ccc(CCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C11H15FO3S/c12-16(14,15)9-3-1-2-4-10-5-7-11(13)8-6-10/h5-8,13H,1-4,9H2
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n/an/a 383n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399281
PNG
(CHEMBL2180818 | US9102622, 14.1)
Show SMILES Oc1ccc(CCCCCCCS(F)(=O)=O)cc1
Show InChI InChI=1S/C13H19FO3S/c14-18(16,17)11-5-3-1-2-4-6-12-7-9-13(15)10-8-12/h7-10,15H,1-6,11H2
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n/an/a 427n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM60536
PNG
(BDBM50399283 | US9102622, 13.2)
Show SMILES FS(=O)(=O)CCCCCCCc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
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n/an/a 752n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM50399284
PNG
(CHEMBL2180823)
Show SMILES COS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H28O4S/c1-24-26(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)25-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput f...


J Med Chem 55: 10074-89 (2012)


Article DOI: 10.1021/jm301205j
BindingDB Entry DOI: 10.7270/Q2J967HK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%