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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.4
BDBM50332970

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
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Partial displacement of [3H]LY354740 from recombinant rat mGluR2


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP product...


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Rattus norvegicus (Rat))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
PDB

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n/an/a 41n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50332970
PNG
(7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(tri...)
Show SMILES Cc1cc(ccn1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:15|
Show InChI InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
PDB
MMDB

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n/an/a 1.90E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6969-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.125
BindingDB Entry DOI: 10.7270/Q2X63N6R
More data for this
Ligand-Target Pair