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PubMed code 19767206

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))
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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1.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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3.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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94n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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548n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB2 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(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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927n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB2 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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1.48E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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1.50E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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3.17E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodoclonidine from alpha-2C adrenergic receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%