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PubMed code 22421020

Compile data set for download or QSAR
Found 9 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))
BDBM50380719
PNG
(CHEMBL1682275)
Show SMILES OCCNC(=O)C1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C25H32ClN5O4/c26-21-3-1-2-19-20(15-31(23(19)21)14-17-6-12-34-13-7-17)24-28-22(35-29-24)16-30-9-4-18(5-10-30)25(33)27-8-11-32/h1-3,15,17-18,32H,4-14,16H2,(H,27,33)
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3.98n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50380717
PNG
(CHEMBL2017678)
Show SMILES COc1cccc2c(cn(CC3CCOCC3)c12)-c1nsc(CN2CCN(CC(N)=O)CC2)n1
Show InChI InChI=1S/C24H32N6O3S/c1-32-20-4-2-3-18-19(14-30(23(18)20)13-17-5-11-33-12-6-17)24-26-22(34-27-24)16-29-9-7-28(8-10-29)15-21(25)31/h2-4,14,17H,5-13,15-16H2,1H3,(H2,25,31)
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6.31n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380717
PNG
(CHEMBL2017678)
Show SMILES COc1cccc2c(cn(CC3CCOCC3)c12)-c1nsc(CN2CCN(CC(N)=O)CC2)n1
Show InChI InChI=1S/C24H32N6O3S/c1-32-20-4-2-3-18-19(14-30(23(18)20)13-17-5-11-33-12-6-17)24-26-22(34-27-24)16-29-9-7-28(8-10-29)15-21(25)31/h2-4,14,17H,5-13,15-16H2,1H3,(H2,25,31)
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15.8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380719
PNG
(CHEMBL1682275)
Show SMILES OCCNC(=O)C1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C25H32ClN5O4/c26-21-3-1-2-19-20(15-31(23(19)21)14-17-6-12-34-13-7-17)24-28-22(35-29-24)16-30-9-4-18(5-10-30)25(33)27-8-11-32/h1-3,15,17-18,32H,4-14,16H2,(H,27,33)
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380720
PNG
(CHEMBL2017682)
Show SMILES OCCNC(=O)[C@H]1CCCN(Cc2nc(ns2)-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)C1 |r|
Show InChI InChI=1S/C25H32ClN5O4S2/c26-21-5-1-4-19-20(15-31(23(19)21)13-17-6-11-37(34,35)12-7-17)24-28-22(36-29-24)16-30-9-2-3-18(14-30)25(33)27-8-10-32/h1,4-5,15,17-18,32H,2-3,6-14,16H2,(H,27,33)/t18-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50380720
PNG
(CHEMBL2017682)
Show SMILES OCCNC(=O)[C@H]1CCCN(Cc2nc(ns2)-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)C1 |r|
Show InChI InChI=1S/C25H32ClN5O4S2/c26-21-5-1-4-19-20(15-31(23(19)21)13-17-6-11-37(34,35)12-7-17)24-28-22(36-29-24)16-30-9-2-3-18(14-30)25(33)27-8-10-32/h1,4-5,15,17-18,32H,2-3,6-14,16H2,(H,27,33)/t18-/m0/s1
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31.6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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50.1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%