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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 288.3
BDBM222758
Wt: 276.3
BDBM222807
Wt: 289.3
BDBM222808
Wt: 291.3
BDBM222824
Wt: 292.3
BDBM222718
Wt: 293.3
BDBM222720
Wt: 290.3
BDBM222722
Wt: 290.3
BDBM222726
Wt: 291.3
BDBM222728
Wt: 291.3
BDBM222864
Wt: 293.3
BDBM222866
Wt: 294.3
BDBM222742
Wt: 291.3
BDBM222748
Wt: 291.3
BDBM222750
Wt: 292.3
BDBM222885
Displayed 1 to 15 (of 236 total )  |  Next  |  Last  >>

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

Found 15 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 5a (mGluR5)


(Homo sapiens (Human))
BDBM222718
PNG
(US9315498, 5)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-18(2)13-20(17(21)22-18)16-11-10-15(12-19-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3
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n/an/an/an/a 7n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222885
PNG
(US9315498, 171)
Show SMILES CC1CN(C(=O)CO1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-14-12-20(18(21)13-22-14)17-10-9-16(11-19-17)8-7-15-5-3-2-4-6-15/h2-6,9-11,14H,12-13H2,1H3
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n/an/an/an/a 88n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222722
PNG
(US9315498, 9)
Show SMILES O=C1OC2(CC2)CN1c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H14N2O2/c21-17-20(13-18(22-17)10-11-18)16-9-8-15(12-19-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2
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n/an/an/an/a 15n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222726
PNG
(US9315498, 13)
Show SMILES CC1(C)CN(C(=O)C1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2O/c1-19(2)12-18(22)21(14-19)17-11-10-16(13-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,12,14H2,1-2H3
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n/an/an/an/a 37n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222728
PNG
(US9315498, 15)
Show SMILES CC1(C)CN(C(=O)N1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H17N3O/c1-18(2)13-21(17(22)20-18)16-11-10-15(12-19-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3,(H,20,22)
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n/an/an/an/a 130n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222742
PNG
(US9315498, 30)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(cn1)C#Cc1cncnc1
Show InChI InChI=1S/C16H14N4O2/c1-16(2)10-20(15(21)22-16)14-6-5-12(9-19-14)3-4-13-7-17-11-18-8-13/h5-9,11H,10H2,1-2H3
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n/an/an/an/a 80n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222748
PNG
(US9315498, 36)
Show SMILES O=C1OC2(CC2)CN1c1ccc(cn1)C#Cc1cccnc1
Show InChI InChI=1S/C17H13N3O2/c21-16-20(12-17(22-16)7-8-17)15-6-5-14(11-19-15)4-3-13-2-1-9-18-10-13/h1-2,5-6,9-11H,7-8,12H2
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n/an/an/an/a 58n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222750
PNG
(US9315498, 38)
Show SMILES CC1(C)CN(C(=O)C1)c1ccc(cn1)C#Cc1cccnc1
Show InChI InChI=1S/C18H17N3O/c1-18(2)10-17(22)21(13-18)16-8-7-15(12-20-16)6-5-14-4-3-9-19-11-14/h3-4,7-9,11-12H,10,13H2,1-2H3
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n/an/an/an/a 33n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222758
PNG
(US9315498, 46)
Show SMILES O=C1[C@H]2CCC[C@H]2N1c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H16N2O/c22-19-16-7-4-8-17(16)21(19)18-12-11-15(13-20-18)10-9-14-5-2-1-3-6-14/h1-3,5-6,11-13,16-17H,4,7-8H2/t16-,17+/m0/s1
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n/an/an/an/a 26n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222807
PNG
(US9315498, 97)
Show SMILES CC1(C)CN(C1=O)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H16N2O/c1-18(2)13-20(17(18)21)16-11-10-15(12-19-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3
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n/an/an/an/a 36n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222808
PNG
(US9315498, 98)
Show SMILES O=C1[C@H]2CCC[C@H]2N1c1ccc(cn1)C#Cc1cccnc1
Show InChI InChI=1S/C18H15N3O/c22-18-15-4-1-5-16(15)21(18)17-9-8-14(12-20-17)7-6-13-3-2-10-19-11-13/h2-3,8-12,15-16H,1,4-5H2/t15-,16+/m0/s1
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n/an/an/an/a 39n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222824
PNG
(US9315498, 115)
Show SMILES CC1(C)CN(C(=O)C1)c1ncc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H17N3O/c1-18(2)10-16(22)21(13-18)17-19-11-15(12-20-17)9-8-14-6-4-3-5-7-14/h3-7,11-12H,10,13H2,1-2H3
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n/an/an/an/a 13n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222864
PNG
(US9315498, 150)
Show SMILES CC1(C)CN(C(=O)C1)c1ccc(nn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H17N3O/c1-18(2)12-17(22)21(13-18)16-11-10-15(19-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
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n/an/an/an/a 21n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222866
PNG
(US9315498, 152)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(nn1)C#Cc1ccccc1
Show InChI InChI=1S/C17H15N3O2/c1-17(2)12-20(16(21)22-17)15-11-10-14(18-19-15)9-8-13-6-4-3-5-7-13/h3-7,10-11H,12H2,1-2H3
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n/an/an/an/a 15n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222720
PNG
(US9315498, 7)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(cn1)C#Cc1cccnc1
Show InChI InChI=1S/C17H15N3O2/c1-17(2)12-20(16(21)22-17)15-8-7-14(11-19-15)6-5-13-4-3-9-18-10-13/h3-4,7-11H,12H2,1-2H3
PDB

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n/an/an/an/a 33n/an/an/a37



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair