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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM50389939'   
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))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 0.290n/an/an/an/an/an/a


TBA

Assay Description
Positive allosteric modulatory activity at C-terminal GFP-tagged human CB1R expressed in HEK293 cell membrane after 90 mins in presence of [3H]CP5594...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00655
BindingDB Entry DOI: 10.7270/Q2DN48RK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 2n/an/an/an/an/an/a



University of Aberdeen

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment pr...


Bioorg Med Chem Lett 26: 4403-4407 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.018
BindingDB Entry DOI: 10.7270/Q2P84GD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 158n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at N-terminal 3HA-tagged human CB1 receptor expressed in HEK293 cells assessed as reduction in CP55940-stimulated inhi...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116215
BindingDB Entry DOI: 10.7270/Q2T43XXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 794n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimul...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116215
BindingDB Entry DOI: 10.7270/Q2T43XXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 853n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Allosteric antagonist activity at human CB1 receptor by Ca2+ assay


J Med Chem 62: 9806-9823 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01161
BindingDB Entry DOI: 10.7270/Q28D00R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 853n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Allosteric antagonist activity at human CB1 receptor by Ca2+ assay


J Med Chem 62: 9806-9823 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01161
BindingDB Entry DOI: 10.7270/Q28D00R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 853n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated fo...


Bioorg Med Chem 23: 2195-203 (2015)


Article DOI: 10.1016/j.bmc.2015.02.058
BindingDB Entry DOI: 10.7270/Q29888PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition of CP55940-stimulated [35S]GTPgammaS bi...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116215
BindingDB Entry DOI: 10.7270/Q2T43XXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 83n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scin...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 9.10n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 324n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 140n/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding


J Med Chem 55: 5627-31 (2012)


Article DOI: 10.1021/jm201485c
BindingDB Entry DOI: 10.7270/Q27W6D8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 1.06E+4n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins...


J Med Chem 58: 5979-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00579
BindingDB Entry DOI: 10.7270/Q2PG1TG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 2.24E+3n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins...


J Med Chem 58: 5979-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00579
BindingDB Entry DOI: 10.7270/Q2PG1TG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 640n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence o...


J Med Chem 58: 5979-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00579
BindingDB Entry DOI: 10.7270/Q2PG1TG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 2.09E+3n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence o...


J Med Chem 58: 5979-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00579
BindingDB Entry DOI: 10.7270/Q2PG1TG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)