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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 369.4
BDBM50221703

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
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
PDB
MMDB

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Article
PubMed
370n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane


Bioorg Med Chem 15: 6956-74 (2007)


Article DOI: 10.1016/j.bmc.2007.07.051
BindingDB Entry DOI: 10.7270/Q26W99TB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
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3.85E+3n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane


Bioorg Med Chem 15: 6956-74 (2007)


Article DOI: 10.1016/j.bmc.2007.07.051
BindingDB Entry DOI: 10.7270/Q26W99TB
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
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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 GPR55 receptor expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta ar...


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))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
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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
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
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Article
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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 GPR55 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))
BDBM50221703
PNG
(9-(4-methoxyphenethyl)-1,3-dimethyl-6,7,8,9-tetrah...)
Show SMILES COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)cc1
Show InChI InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-11-4-10-23(18(24)20-16)12-9-13-5-7-14(27-3)8-6-13/h5-8H,4,9-12H2,1-3H3
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Article
PubMed
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