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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 2592   
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 5


(Homo sapiens (Human))
BDBM50113468
PNG
(CHEMBL3603915 | US10246432, Example 15)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
PDB
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0.501n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923 | US10246432, Example 17)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
PDB
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Article
0.537n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113477
PNG
(CHEMBL3603924 | US10246432, Example 3)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C17H8ClN5/c18-14-4-12(8-20)3-13(5-14)16-6-17(23-10-22-16)15-2-1-11(7-19)9-21-15/h1-6,9-10H
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0.692n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113468
PNG
(CHEMBL3603915 | US10246432, Example 15)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
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0.832n/an/an/an/an/an/an/an/a



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J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113479
PNG
(CHEMBL3603926 | US10246432, Example 22)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(Cl)c1F)C#N
Show InChI InChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
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0.891n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113473
PNG
(CHEMBL3603920 | US10246432, Example 1)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-6-10(8-19)5-11(16(12)18)14-7-15(22-9-21-14)13-3-1-2-4-20-13/h1-7,9H
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1.23n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113475
PNG
(CHEMBL3603922 | US10246432, Example 18)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H8FN5/c18-14-1-2-15(21-9-14)17-6-16(22-10-23-17)13-4-11(7-19)3-12(5-13)8-20/h1-6,9-10H
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1.66n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113478
PNG
(CHEMBL3603925 | US10246432, Example 20)
Show SMILES Clc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8Cl2N4/c17-12-1-2-14(20-8-12)16-6-15(21-9-22-16)11-3-10(7-19)4-13(18)5-11/h1-6,8-9H
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1.70n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372982
PNG
(3-methyl-5-[6-(5- | US10246432, Example 23)
PDB
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2.14n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113474
PNG
(CHEMBL3603921 | US10246432, Example 19)
Show SMILES Cc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C17H11ClN4/c1-11-2-3-15(20-9-11)17-7-16(21-10-22-17)13-4-12(8-19)5-14(18)6-13/h2-7,9-10H,1H3
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2.45n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372983
PNG
(3-[6-(5-fluoropyridin-2- | US10246432, Example 24)
PDB
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2.69n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113467
PNG
(CHEMBL3603914 | US10246432, Example 14)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
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2.75n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372963
PNG
(3-methyl-5-[6-(pyridin- | US10246432, Example 4)
PDB
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2.75n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113472
PNG
(CHEMBL3603919 | US10246432, Example 2)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H9ClN4/c17-13-6-11(9-18)5-12(7-13)15-8-16(21-10-20-15)14-3-1-2-4-19-14/h1-8,10H
PDB
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UniChem
Article
3.02n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113467
PNG
(CHEMBL3603914 | US10246432, Example 14)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
PDB
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3.98n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113466
PNG
(CHEMBL3603913 | US10246432, Example 13)
Show SMILES Cc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3
PDB
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4.07n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372969
PNG
(3-chloro-4-fluoro-5-[4- | US10246432, Example 10)
PDB
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4.27n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372984
PNG
(3-[6-(5-fluoropyridin-2- | US10246432, Example 25)
PDB
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4.27n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372965
PNG
(3-(4,4′-bipyrimidin-6-yl)-5-chlorobenzonitri...)
PDB
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5.37n/an/an/an/an/an/an/an/a



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J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113466
PNG
(CHEMBL3603913 | US10246432, Example 13)
Show SMILES Cc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3
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5.75n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372975
PNG
(3-(fluoromethyl)-5-[6- | US10246432, Example 16)
PDB
MMDB

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6.76n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372970
PNG
(3-chloro-4-fluoro-5-[2- | US10246432, Example 11)
PDB
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Article
6.92n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113480
PNG
(CHEMBL3603927 | US10246432, Example 5)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1cccnn1)C#N
Show InChI InChI=1S/C15H8ClN5/c16-12-5-10(8-17)4-11(6-12)14-7-15(19-9-18-14)13-2-1-3-20-21-13/h1-7,9H
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9.77n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372971
PNG
(3-chloro-4-fluoro-5-[6- | US10246432, Example 12)
PDB
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Article
10n/an/an/an/an/an/an/an/a



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J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372980
PNG
(5-[6-(pyridin-2- | US10246432, Example 21)
PDB
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Article
10.5n/an/an/an/an/an/an/an/a



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J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair