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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 378.4
BDBM50221691
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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PubMed
330n/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 A2a


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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4.56E+3n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells


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 A2b


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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1.00E+4n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells


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 A3


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells


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))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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2.50E+4n/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
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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>2.50E+4n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


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
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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n/an/a 944n/an/an/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 by measuring 2-(3-...


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))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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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))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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n/an/an/an/a 562n/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
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50221691
PNG
(9-(2-(1H-indol-3-yl)ethyl)-1,3-dimethyl-6,7,8,9-te...)
Show SMILES Cn1c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3
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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