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PubMed code 20643546

Compile data set for download or QSAR
Found 10 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))
BDBM50200833
PNG
(CHEMBL373626 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H26ClF3N2O2/c1-17(22(19-7-5-4-6-8-19)15-18-9-12-21(27)13-10-18)32-24(33)25(2,3)34-23-14-11-20(16-31-23)26(28,29)30/h4-14,16-17,22H,15H2,1-3H3,(H,32,33)/t17-,22+/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323607
PNG
(CHEMBL1209596 | rac-N-((2S,3S)-3-(3-bromophenyl)-4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C26H25BrClF3N2O2/c1-16(22(18-5-4-6-20(27)14-18)13-17-7-10-21(28)11-8-17)33-24(34)25(2,3)35-23-12-9-19(15-32-23)26(29,30)31/h4-12,14-16,22H,13H2,1-3H3,(H,33,34)/t16-,22+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323608
PNG
(CHEMBL1209597 | rac-(S)-N-(3-(3-bromophenyl)-4-(4-...)
Show SMILES CC(C)(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C27H27BrClF3N2O2/c1-25(2,22(18-6-5-7-20(28)15-18)14-17-8-11-21(29)12-9-17)34-24(35)26(3,4)36-23-13-10-19(16-33-23)27(30,31)32/h5-13,15-16,22H,14H2,1-4H3,(H,34,35)/t22-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323610
PNG
(CHEMBL1209668 | N-(3-(3-bromophenyl)-4-(4-chloroph...)
Show SMILES CC(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
Show InChI InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323610
PNG
(CHEMBL1209668 | N-(3-(3-bromophenyl)-4-(4-chloroph...)
Show SMILES CC(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
Show InChI InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35)
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323609
PNG
((+/-)-N-(2-(3-bromophenyl)-3-(4-chlorophenyl)-2-me...)
Show SMILES CC(C)(Oc1ccc(cn1)C(F)(F)F)C(=O)NCC(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
Show InChI InChI=1S/C26H25BrClF3N2O2/c1-24(2,35-22-12-9-19(15-32-22)26(29,30)31)23(34)33-16-25(3,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15H,14,16H2,1-3H3,(H,33,34)
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323612
PNG
((+/-)-1-(3-(4-chlorobenzyl)-3-phenylpyrrolidin-1-y...)
Show SMILES CC(C)(Oc1ccc(cn1)C(F)(F)F)C(=O)N1CCC(Cc2ccc(Cl)cc2)(C1)c1ccccc1
Show InChI InChI=1S/C27H26ClF3N2O2/c1-25(2,35-23-13-10-21(17-32-23)27(29,30)31)24(34)33-15-14-26(18-33,20-6-4-3-5-7-20)16-19-8-11-22(28)12-9-19/h3-13,17H,14-16,18H2,1-2H3
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n/an/a 810n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323611
PNG
((+/-)-1-(3-(4-chlorobenzyl)-3-phenylazetidin-1-yl)...)
Show SMILES CC(C)(Oc1ccc(cn1)C(F)(F)F)C(=O)N1CC(Cc2ccc(Cl)cc2)(C1)c1ccccc1
Show InChI InChI=1S/C26H24ClF3N2O2/c1-24(2,34-22-13-10-20(15-31-22)26(28,29)30)23(33)32-16-25(17-32,19-6-4-3-5-7-19)14-18-8-11-21(27)12-9-18/h3-13,15H,14,16-17H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323613
PNG
((+/-)-1-(3-(4-chlorobenzyl)-3-phenylpiperidin-1-yl...)
Show SMILES CC(C)(Oc1ccc(cn1)C(F)(F)F)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(C1)c1ccccc1
Show InChI InChI=1S/C28H28ClF3N2O2/c1-26(2,36-24-14-11-22(18-33-24)28(30,31)32)25(35)34-16-6-15-27(19-34,21-7-4-3-5-8-21)17-20-9-12-23(29)13-10-20/h3-5,7-14,18H,6,15-17,19H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%