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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 513.8
BDBM50449577

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
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))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
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n/an/a 2.29E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincub...


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recrui...


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
Reactome pathway
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PC cid
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UniChem
Article
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n/an/an/an/a>1.00E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured f...


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50449577
PNG
(CHEMBL4162436)
Show SMILES Clc1ccc(COc2cccc(\C=C3/N=C(NC3=O)SCc3ccc(Br)cc3)c2)cc1 |c:14|
Show InChI InChI=1S/C24H18BrClN2O2S/c25-19-8-4-17(5-9-19)15-31-24-27-22(23(29)28-24)13-18-2-1-3-21(12-18)30-14-16-6-10-20(26)11-7-16/h1-13H,14-15H2,(H,27,28,29)/b22-13-
Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured f...


Eur J Med Chem 155: 381-397 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.050
BindingDB Entry DOI: 10.7270/Q22F7R1X
More data for this
Ligand-Target Pair