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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 499.0
BDBM50449584

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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
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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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
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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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
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n/an/a 1.15E+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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
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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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
Reactome pathway
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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))
BDBM50449584
PNG
(CHEMBL4169939)
Show SMILES Clc1ccc(OCCCCCCCCOc2cccc(\C=C3/N=C4SCCCN4C3=O)c2)cc1 |t:22|
Show InChI InChI=1S/C27H31ClN2O3S/c28-22-11-13-23(14-12-22)32-16-5-3-1-2-4-6-17-33-24-10-7-9-21(19-24)20-25-26(31)30-15-8-18-34-27(30)29-25/h7,9-14,19-20H,1-6,8,15-18H2/b25-20-
Reactome pathway
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UniProtKB/SwissProt

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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