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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 338.3
BDBM174100
Wt: 336.3
BDBM174125
Wt: 324.3
BDBM174129
Wt: 338.3
BDBM174133
Wt: 340.3
BDBM174143
Wt: 340.3
BDBM174144
Wt: 335.3
BDBM174174
Wt: 324.3
BDBM174194
Wt: 326.3
BDBM174229
Wt: 338.3
BDBM174230
Wt: 339.3
BDBM174248
Wt: 333.3
BDBM174249
Wt: 322.3
BDBM174257
Wt: 336.3
BDBM174258
Wt: 338.3
BDBM174265
Displayed 1 to 15 (of 113 total )  |  Next  |  Last  >>

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

Found 21 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 5


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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UniChem
Article
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174257
PNG
(US9688669, Example 88)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC1
Show InChI InChI=1S/C19H15FN2O2/c20-16-3-1-2-14(9-16)18-17(22-19(23)24-18)15-8-13(10-21-11-15)7-6-12-4-5-12/h1-3,8-12,17-18H,4-5H2,(H,22,23)/t17-,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
95n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174265
PNG
(US9688669, Example 96)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1COC1
Show InChI InChI=1S/C19H15FN2O3/c20-16-3-1-2-14(7-16)18-17(22-19(23)25-18)15-6-12(8-21-9-15)4-5-13-10-24-11-13/h1-3,6-9,13,17-18H,10-11H2,(H,22,23)/t17-,18-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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1.67E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174133
PNG
(US9688669, Example 9)
Show SMILES CC(C)CC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-13(2)5-3-6-14-9-16(12-22-11-14)18-19(25-20(24)23-18)15-7-4-8-17(21)10-15/h4,7-13,18-19H,5H2,1-2H3,(H,23,24)/t18-,19-/m1/s1
PDB

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n/an/an/an/a 11n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174143
PNG
(US9688669, Example 17)
Show SMILES COCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O3/c1-24-8-3-2-5-13-9-15(12-21-11-13)17-18(25-19(23)22-17)14-6-4-7-16(20)10-14/h4,6-7,9-12,17-18H,3,8H2,1H3,(H,22,23)/t17-,18-/m1/s1
PDB

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PC cid
PC sid
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n/an/an/an/a 23n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174144
PNG
(US9688669, Example 18)
Show SMILES OCCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O3/c20-16-7-4-6-14(10-16)18-17(22-19(24)25-18)15-9-13(11-21-12-15)5-2-1-3-8-23/h4,6-7,9-12,17-18,23H,1,3,8H2,(H,22,24)/t17-,18-/m1/s1
PDB

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PC cid
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n/an/an/an/a 26n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174174
PNG
(US9688669, Example 35)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCCC#N
Show InChI InChI=1S/C19H14FN3O2/c20-16-7-4-6-14(10-16)18-17(23-19(24)25-18)15-9-13(11-22-12-15)5-2-1-3-8-21/h4,6-7,9-12,17-18H,1,3H2,(H,23,24)/t17-,18-/m1/s1
PDB

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PC cid
PC sid
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n/an/an/an/a 255n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174194
PNG
(US9688669, Example 50)
Show SMILES CC(C)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O2/c1-12(2)6-7-13-8-15(11-21-10-13)17-18(24-19(23)22-17)14-4-3-5-16(20)9-14/h3-5,8-12,17-18H,1-2H3,(H,22,23)/t17-,18-/m1/s1
PDB

GoogleScholar
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PC cid
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n/an/an/an/a>3.23E+3n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174229
PNG
(US9688669, Example 60)
Show SMILES COCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O3/c1-23-7-3-4-12-8-14(11-20-10-12)16-17(24-18(22)21-16)13-5-2-6-15(19)9-13/h2,5-6,8-11,16-17H,7H2,1H3,(H,21,22)/t16-,17-/m1/s1
PDB

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PC cid
PC sid
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n/an/an/an/a 458n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174230
PNG
(US9688669, Example 61)
Show SMILES CC(C)(C)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-20(2,3)8-7-13-9-15(12-22-11-13)17-18(25-19(24)23-17)14-5-4-6-16(21)10-14/h4-6,9-12,17-18H,1-3H3,(H,23,24)/t17-,18-/m1/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
n/an/an/an/a>3.23E+3n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174248
PNG
(US9688669, Example 79)
Show SMILES CN(C)CC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H18FN3O2/c1-23(2)8-4-5-13-9-15(12-21-11-13)17-18(25-19(24)22-17)14-6-3-7-16(20)10-14/h3,6-7,9-12,17-18H,8H2,1-2H3,(H,22,24)/t17-,18-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a 463n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174249
PNG
(US9688669, Example 80)
Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C21H19NO3/c1-24-18-7-3-6-17(13-18)20-19(22-21(23)25-20)16-5-2-4-15(12-16)11-10-14-8-9-14/h2-7,12-14,19-20H,8-9H2,1H3,(H,22,23)/t19-,20-/m1/s1
PDB

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PC cid
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n/an/an/an/a>3.00E+3n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174257
PNG
(US9688669, Example 88)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC1
Show InChI InChI=1S/C19H15FN2O2/c20-16-3-1-2-14(9-16)18-17(22-19(23)24-18)15-8-13(10-21-11-15)7-6-12-4-5-12/h1-3,8-12,17-18H,4-5H2,(H,22,23)/t17-,18-/m1/s1
PDB

GoogleScholar
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PC cid
PC sid
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n/an/an/an/a 90n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
PDB

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PC cid
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UniChem
n/an/an/an/a 8.30n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174265
PNG
(US9688669, Example 96)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1COC1
Show InChI InChI=1S/C19H15FN2O3/c20-16-3-1-2-14(7-16)18-17(22-19(23)25-18)15-6-12(8-21-9-15)4-5-13-10-24-11-13/h1-3,6-9,13,17-18H,10-11H2,(H,22,23)/t17-,18-/m1/s1
PDB

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PC cid
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n/an/an/an/a>3.23E+3n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174257
PNG
(US9688669, Example 88)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC1
Show InChI InChI=1S/C19H15FN2O2/c20-16-3-1-2-14(9-16)18-17(22-19(23)24-18)15-8-13(10-21-11-15)7-6-12-4-5-12/h1-3,8-12,17-18H,4-5H2,(H,22,23)/t17-,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 90n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
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Article
PubMed
n/an/an/an/a 8n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174129
PNG
(US9688669, Example 6)
Show SMILES CCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O2/c1-2-3-4-6-13-9-15(12-21-11-13)17-18(24-19(23)22-17)14-7-5-8-16(20)10-14/h5,7-12,17-18H,2-3H2,1H3,(H,22,23)/t17-,18-/m1/s1
PDB

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n/an/an/an/a 5.20n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174265
PNG
(US9688669, Example 96)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1COC1
Show InChI InChI=1S/C19H15FN2O3/c20-16-3-1-2-14(7-16)18-17(22-19(23)25-18)15-6-12(8-21-9-15)4-5-13-10-24-11-13/h1-3,6-9,13,17-18H,10-11H2,(H,22,23)/t17-,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem
Article
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n/an/an/an/a>3.20E+3n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174100
PNG
(US9688669, Example 3)
Show SMILES CCCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-2-3-4-5-7-14-10-16(13-22-12-14)18-19(25-20(24)23-18)15-8-6-9-17(21)11-15/h6,8-13,18-19H,2-4H2,1H3,(H,23,24)/t18-,19-/m1/s1
PDB

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n/an/an/an/a 2.20n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174125
PNG
(US9688669, Example 4)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCC1CC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)4-1-3-13-7-8-13/h2,5-6,9-13,18-19H,3,7-8H2,(H,23,24)/t18-,19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a 3.60n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair