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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 361.5
BDBM50056486
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 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


(Rattus norvegicus (rat))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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>1.00E+4n/an/an/an/an/an/an/an/a



Hebrew University

Curated by ChEMBL


Assay Description
In vitro binding affinity was determined against rat brain Cannabinoid receptor 1


J Med Chem 40: 659-67 (1997)


Article DOI: 10.1021/jm960752x
BindingDB Entry DOI: 10.7270/Q2JS9R3C
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 3.00E+3n/an/an/an/an/an/a



Albany College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of GlyT-2 (unknown origin)


J Med Chem 61: 2652-2679 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00956
BindingDB Entry DOI: 10.7270/Q23B62RZ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 7.00E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of fatty acid amide hydrolase; range = 4.1-7 uM


J Med Chem 48: 5059-87 (2005)


Article DOI: 10.1021/jm058183t
BindingDB Entry DOI: 10.7270/Q2J96753
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Reversible non-competitive inhibition of human GlyT2a expressed in Xenopus laevis oocytes by two-electrode voltage clamp electrophysiology


J Med Chem 62: 2466-2484 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01775
BindingDB Entry DOI: 10.7270/Q21R6V1K
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment af...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00208
BindingDB Entry DOI: 10.7270/Q2PZ5DJH
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by b...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00208
BindingDB Entry DOI: 10.7270/Q2PZ5DJH
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/an/a 20n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at recombinant full length human GPR18 expressed in CHO cells assessed as forskolin-stimulated cAMP accumulation after 10 mins by en...


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))
BDBM50056486
PNG
(((5Z,8Z)-Icosa-5,8,11,14-tetraenoylamino)-acetic a...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
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PubMed
n/an/an/an/a 44n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR18 expressed in HEK293 cells assessed as induction of p44/42 MAPK phosphorylation after 5 mins by Western bl...


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