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PubMed code 23718281

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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 3


(Homo sapiens (Human))
BDBM50332963
PNG
(4-(3-(2,6-dimethylpyridin-4-yl)phenyl)-7-methyl-8-...)
Show SMILES Cc1cc(cc(C)n1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:16|
Show InChI InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
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n/an/a 270n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu3 receptor (unknown origin)


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50332963
PNG
(4-(3-(2,6-dimethylpyridin-4-yl)phenyl)-7-methyl-8-...)
Show SMILES Cc1cc(cc(C)n1)-c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F |t:16|
Show InChI InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
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n/an/a 296n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu2 receptor (unknown origin)


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50401091
PNG
(CHEMBL2204436 | CHEMBL2385894)
Show SMILES Clc1ccc(CN[C@H]2CCN(C2)c2ncc(Br)cn2)c(Cl)c1 |r|
Show InChI InChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu3 receptor assessed as Ca2+ flux by FLIPR assay


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50401091
PNG
(CHEMBL2204436 | CHEMBL2385894)
Show SMILES Clc1ccc(CN[C@H]2CCN(C2)c2ncc(Br)cn2)c(Cl)c1 |r|
Show InChI InChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu2 receptor assessed as Ca2+ flux by FLIPR assay


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50434976
PNG
(CHEMBL2385886)
Show SMILES COc1ccc(cc1)C#Cc1ccc(C(=O)N2CCC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 mins prior to NADPH addition measured after 8 mins by L...


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50434976
PNG
(CHEMBL2385886)
Show SMILES COc1ccc(cc1)C#Cc1ccc(C(=O)N2CCC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 15 mins prior to NADPH addition measured after 8 mins by L...


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50434976
PNG
(CHEMBL2385886)
Show SMILES COc1ccc(cc1)C#Cc1ccc(C(=O)N2CCC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins prior to NADPH addition measured after 8 min...


J Med Chem 56: 5208-12 (2013)


Article DOI: 10.1021/jm400439t
BindingDB Entry DOI: 10.7270/Q23F4R2J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%