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PubMed code 18511157

Compile data set for download or QSAR
Found 15 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))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266832
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCC1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-31-16-7-4-14(5-8-16)21-17(13-25)20(22(30)27-28-10-2-3-11-28)26-29(21)19-9-6-15(23)12-18(19)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,30)
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2n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267374
PNG
(1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-(p...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1Br)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22BrN5O2/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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4.70n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266833
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-(fluoromethoxy...)
Show SMILES FCOc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H20Cl2FN5O2/c24-16-6-9-20(19(25)12-16)31-22(15-4-7-17(8-5-15)33-14-26)18(13-27)21(28-31)23(32)29-30-10-2-1-3-11-30/h4-9,12H,1-3,10-11,14H2,(H,29,32)
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10.3n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267373
PNG
(4-cyano-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
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11n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267375
PNG
(1-(2-Chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(F)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H21ClFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
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13n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266809
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-bromophenyl)-N...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c(C#N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C22H18BrCl2N5O/c23-15-6-4-14(5-7-15)21-17(13-26)20(22(31)28-29-10-2-1-3-11-29)27-30(21)19-9-8-16(24)12-18(19)25/h4-9,12H,1-3,10-11H2,(H,28,31)
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14n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266864
PNG
(5-(4-chlorophenyl)-4-cyano-1-(2,4-dichlorophenyl)-...)
Show SMILES Clc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H18Cl3N5O/c23-15-6-4-14(5-7-15)21-17(13-26)20(22(31)28-29-10-2-1-3-11-29)27-30(21)19-9-8-16(24)12-18(19)25/h4-9,12H,1-3,10-11H2,(H,28,31)
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24n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266807
PNG
(1-(2-Bromo-4-fluorophenyl)-4-cyano-5-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(F)cc1Br)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H21BrFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
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32n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266808
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-iodophenyl)-N-...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c(C#N)c1-c1ccc(I)cc1
Show InChI InChI=1S/C22H18Cl2IN5O/c23-15-6-9-19(18(24)12-15)30-21(14-4-7-16(25)8-5-14)17(13-26)20(27-30)22(31)28-29-10-2-1-3-11-29/h4-9,12H,1-3,10-11H2,(H,28,31)
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33n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
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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40n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266830
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-iodophenyl)-N-...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCOCC2)c(C#N)c1-c1ccc(I)cc1
Show InChI InChI=1S/C21H16Cl2IN5O2/c22-14-3-6-18(17(23)11-14)29-20(13-1-4-15(24)5-2-13)16(12-25)19(26-29)21(30)27-28-7-9-31-10-8-28/h1-6,11H,7-10H2,(H,27,30)
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131n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267372
PNG
(1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...)
Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1
Show InChI InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)
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422n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266831
PNG
(1-(2,4-Dichlorophenyl)-4-cyano-5-(4-bromophenyl)-N...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCOCC2)c(C#N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C21H16BrCl2N5O2/c22-14-3-1-13(2-4-14)20-16(12-25)19(21(30)27-28-7-9-31-10-8-28)26-29(20)18-6-5-15(23)11-17(18)24/h1-6,11H,7-10H2,(H,27,30)
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>1.00E+3n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50266810
PNG
(1-(2-Bromophenyl)-5-(4-methoxyphenyl)-N3-(piperidi...)
Show SMILES COc1ccc(cc1)-c1c(C(N)=O)c(nn1-c1ccccc1Br)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H24BrN5O3/c1-32-16-11-9-15(10-12-16)21-19(22(25)30)20(23(31)27-28-13-5-2-6-14-28)26-29(21)18-8-4-3-7-17(18)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,25,30)(H,27,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Eur J Med Chem 44: 593-608 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.040
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%