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PubMed code 22316010

Compile data set for download or QSAR
Found 12 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 1


(RAT)
BDBM50301520
PNG
(4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)th...)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
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PubMed
5.40n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 1


(RAT)
BDBM50388957
PNG
(CHEMBL2063722)
Show SMILES COc1ccc(cc1)C(=O)N(C)c1nc(cs1)-c1cc(NC(C)C)ncn1
Show InChI InChI=1S/C19H21N5O2S/c1-12(2)22-17-9-15(20-11-21-17)16-10-27-19(23-16)24(3)18(25)13-5-7-14(26-4)8-6-13/h5-12H,1-4H3,(H,20,21,22)
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12.6n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50388958
PNG
(CHEMBL2063723)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCF)cc1
Show InChI InChI=1S/C20H22FN5O2S/c1-13(2)24-18-10-16(22-12-23-18)17-11-29-20(25-17)26(3)19(27)14-4-6-15(7-5-14)28-9-8-21/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)
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153n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50388959
PNG
(CHEMBL2063724)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCCF)cc1
Show InChI InChI=1S/C21H24FN5O2S/c1-14(2)25-19-11-17(23-13-24-19)18-12-30-21(26-18)27(3)20(28)15-5-7-16(8-6-15)29-10-4-9-22/h5-8,11-14H,4,9-10H2,1-3H3,(H,23,24,25)
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>5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50301520
PNG
(4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)th...)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
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n/an/a 13.9n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 1


(RAT)
BDBM50388957
PNG
(CHEMBL2063722)
Show SMILES COc1ccc(cc1)C(=O)N(C)c1nc(cs1)-c1cc(NC(C)C)ncn1
Show InChI InChI=1S/C19H21N5O2S/c1-12(2)22-17-9-15(20-11-21-17)16-10-27-19(23-16)24(3)18(25)13-5-7-14(26-4)8-6-13/h5-12H,1-4H3,(H,20,21,22)
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n/an/a 32.7n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50388958
PNG
(CHEMBL2063723)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCF)cc1
Show InChI InChI=1S/C20H22FN5O2S/c1-13(2)24-18-10-16(22-12-23-18)17-11-29-20(25-17)26(3)19(27)14-4-6-15(7-5-14)28-9-8-21/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)
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n/an/a 395n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50388959
PNG
(CHEMBL2063724)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCCF)cc1
Show InChI InChI=1S/C21H24FN5O2S/c1-14(2)25-19-11-17(23-13-24-19)18-12-30-21(26-18)27(3)20(28)15-5-7-16(8-6-15)29-10-4-9-22/h5-8,11-14H,4,9-10H2,1-3H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain hom...


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50301520
PNG
(4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)th...)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50388957
PNG
(CHEMBL2063722)
Show SMILES COc1ccc(cc1)C(=O)N(C)c1nc(cs1)-c1cc(NC(C)C)ncn1
Show InChI InChI=1S/C19H21N5O2S/c1-12(2)22-17-9-15(20-11-21-17)16-10-27-19(23-16)24(3)18(25)13-5-7-14(26-4)8-6-13/h5-12H,1-4H3,(H,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50388958
PNG
(CHEMBL2063723)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCF)cc1
Show InChI InChI=1S/C20H22FN5O2S/c1-13(2)24-18-10-16(22-12-23-18)17-11-29-20(25-17)26(3)19(27)14-4-6-15(7-5-14)28-9-8-21/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50388959
PNG
(CHEMBL2063724)
Show SMILES CC(C)Nc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(OCCCF)cc1
Show InChI InChI=1S/C21H24FN5O2S/c1-14(2)25-19-11-17(23-13-24-19)18-12-30-21(26-18)27(3)20(28)15-5-7-16(8-6-15)29-10-4-9-22/h5-8,11-14H,4,9-10H2,1-3H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting


J Med Chem 55: 2342-52 (2012)


Article DOI: 10.1021/jm201590g
BindingDB Entry DOI: 10.7270/Q2S46T1S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%