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Patent code US9593127

Compile Data Set for Download or QSAR
Found 20 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 5


(Homo sapiens (Human))
BDBM300236
PNG
(US9593127, Example 10 | tert-butyl 3-[2-(m- tolyl)...)
Show SMILES Cc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H22N2O3/c1-13-6-5-7-14(12-13)8-9-16-15-10-11-21(17(15)24-20-16)18(22)23-19(2,3)4/h5-7,12,15,17H,10-11H2,1-4H3
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 3.65n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300227
PNG
(US9593127, Example 1 | tert-butyl 3-[2-(3- chlorop...)
Show SMILES CC(C)(C)OC(=O)N1CCC2C1ON=C2C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C18H19ClN2O3/c1-18(2,3)23-17(22)21-10-9-14-15(20-24-16(14)21)8-7-12-5-4-6-13(19)11-12/h4-6,11,14,16H,9-10H2,1-3H3
PDB
MMDB

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UniChem
US Patent
n/an/a 3.87n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300230
PNG
(3-[2-(3-chlorophenyl)ethynyl]- N-ethyl-N-isopropyl...)
Show SMILES CCN(C(C)C)C(=O)N1CCC2C1ON=C2C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClN3O2/c1-4-22(13(2)3)19(24)23-11-10-16-17(21-25-18(16)23)9-8-14-6-5-7-15(20)12-14/h5-7,12-13,16,18H,4,10-11H2,1-3H3
PDB
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US Patent
n/an/a 6.99n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300238
PNG
(US9593127, Example 12 | [3-[2-(m-tolyl)ethynyl]- 3...)
Show SMILES Cc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCCCC1
Show InChI InChI=1S/C20H23N3O2/c1-15-6-5-7-16(14-15)8-9-18-17-10-13-23(19(17)25-21-18)20(24)22-11-3-2-4-12-22/h5-7,14,17,19H,2-4,10-13H2,1H3
PDB
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US Patent
n/an/a 10.6n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300234
PNG
(US9593127, Example 8 | [3-[2-(3-chlorophenyl)ethyn...)
Show SMILES Clc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCCCC1
Show InChI InChI=1S/C19H20ClN3O2/c20-15-6-4-5-14(13-15)7-8-17-16-9-12-23(18(16)25-21-17)19(24)22-10-2-1-3-11-22/h4-6,13,16,18H,1-3,9-12H2
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US Patent
n/an/a 12.5n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300240
PNG
(N,N-diethyl-3-[2-(m- tolyl)ethynyl]-3a,4,5,6a- tet...)
Show SMILES CCN(CC)C(=O)N1CCC2C1ON=C2C#Cc1cccc(C)c1
Show InChI InChI=1S/C19H23N3O2/c1-4-21(5-2)19(23)22-12-11-16-17(20-24-18(16)22)10-9-15-8-6-7-14(3)13-15/h6-8,13,16,18H,4-5,11-12H2,1-3H3
PDB
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US Patent
n/an/a 14.8n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300235
PNG
(US9593127, Example 9 | [3-[2-(3-chlorophenyl)ethyn...)
Show SMILES Clc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCCC1
Show InChI InChI=1S/C18H18ClN3O2/c19-14-5-3-4-13(12-14)6-7-16-15-8-11-22(17(15)24-20-16)18(23)21-9-1-2-10-21/h3-5,12,15,17H,1-2,8-11H2
PDB
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US Patent
n/an/a 15n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300237
PNG
(US9593127, Example 11 | [3-[2-(m-tolyl)ethynyl]- 3...)
Show SMILES Cc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCCC1
Show InChI InChI=1S/C19H21N3O2/c1-14-5-4-6-15(13-14)7-8-17-16-9-12-22(18(16)24-20-17)19(23)21-10-2-3-11-21/h4-6,13,16,18H,2-3,9-12H2,1H3
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n/an/a 17n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300241
PNG
(N-methoxy-N-methyl-3-[2-(m- tolyl)ethynyl]-3a,4,5,...)
Show SMILES CON(C)C(=O)N1CCC2C1ON=C2C#Cc1cccc(C)c1
Show InChI InChI=1S/C17H19N3O3/c1-12-5-4-6-13(11-12)7-8-15-14-9-10-20(16(14)23-18-15)17(21)19(2)22-3/h4-6,11,14,16H,9-10H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300232
PNG
(US9593127, Example 6 | [3-[2-(3-chlorophenyl)ethyn...)
Show SMILES Clc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCOCC1
Show InChI InChI=1S/C18H18ClN3O3/c19-14-3-1-2-13(12-14)4-5-16-15-6-7-22(17(15)25-20-16)18(23)21-8-10-24-11-9-21/h1-3,12,15,17H,6-11H2
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n/an/a 24.8n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300228
PNG
(US9593127, Example 2 | [3-[2-(3-chlorophenyl)ethyn...)
Show SMILES Clc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)c1ccco1
Show InChI InChI=1S/C18H13ClN2O3/c19-13-4-1-3-12(11-13)6-7-15-14-8-9-21(18(14)24-20-15)17(22)16-5-2-10-23-16/h1-5,10-11,14,18H,8-9H2
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n/an/a 29.6n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300239
PNG
(US9593127, Example 13 | morpholino-[3-[2-(m- tolyl...)
Show SMILES Cc1cccc(c1)C#CC1=NOC2C1CCN2C(=O)N1CCOCC1
Show InChI InChI=1S/C19H21N3O3/c1-14-3-2-4-15(13-14)5-6-17-16-7-8-22(18(16)25-20-17)19(23)21-9-11-24-12-10-21/h2-4,13,16,18H,7-12H2,1H3
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n/an/a 50n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300233
PNG
(3-[2-(3-chlorophenyl)ethynyl]- N,N-dimethyl-3a,4,5...)
Show SMILES CN(C)C(=O)N1CCC2C1ON=C2C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C16H16ClN3O2/c1-19(2)16(21)20-9-8-13-14(18-22-15(13)20)7-6-11-4-3-5-12(17)10-11/h3-5,10,13,15H,8-9H2,1-2H3
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n/an/a 59.2n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300229
PNG
(US9593127, Example 3 | ethyl 3-[2-(3- chlorophenyl...)
Show SMILES CCOC(=O)N1CCC2C1ON=C2C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C16H15ClN2O3/c1-2-21-16(20)19-9-8-13-14(18-22-15(13)19)7-6-11-4-3-5-12(17)10-11/h3-5,10,13,15H,2,8-9H2,1H3
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n/an/a 81.5n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300242
PNG
(US9593127, Example 16 | ethyl 3-[2-(m-tolyl)ethyny...)
Show SMILES CCOC(=O)N1CCC2C1ON=C2C#Cc1cccc(C)c1
Show InChI InChI=1S/C17H18N2O3/c1-3-21-17(20)19-10-9-14-15(18-22-16(14)19)8-7-13-6-4-5-12(2)11-13/h4-6,11,14,16H,3,9-10H2,1-2H3
PDB
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n/an/a 152n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300245
PNG
(N-methoxy-N-methyl-3-[2-(6- methyl-2-pyridyl)ethyn...)
Show SMILES CON(C)C(=O)N1CCC2C1ON=C2C#Cc1cccc(C)n1
Show InChI InChI=1S/C16H18N4O3/c1-11-5-4-6-12(17-11)7-8-14-13-9-10-20(15(13)23-18-14)16(21)19(2)22-3/h4-6,13,15H,9-10H2,1-3H3
PDB
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n/an/a 239n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300231
PNG
(US9593127, Example 5 | tert-butyl 3-[2-(6-methyl-2...)
Show SMILES Cc1cccc(n1)C#CC1=NOC2C1CCN2C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O3/c1-12-6-5-7-13(19-12)8-9-15-14-10-11-21(16(14)24-20-15)17(22)23-18(2,3)4/h5-7,14,16H,10-11H2,1-4H3
PDB
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n/an/a 708n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300243
PNG
(US9593127, Example 17 | [3-[2-(6-methyl-2- pyridyl...)
Show SMILES Cc1cccc(n1)C#CC1=NOC2C1CCN2C(=O)N1CCCCC1
Show InChI InChI=1S/C19H22N4O2/c1-14-6-5-7-15(20-14)8-9-17-16-10-13-23(18(16)25-21-17)19(24)22-11-3-2-4-12-22/h5-7,16,18H,2-4,10-13H2,1H3
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300244
PNG
(US9593127, Example 18 | [3-[2-(6-methyl-2- pyridyl...)
Show SMILES Cc1cccc(n1)C#CC1=NOC2C1CCN2C(=O)N1CCOCC1
Show InChI InChI=1S/C18H20N4O3/c1-13-3-2-4-14(19-13)5-6-16-15-7-8-22(17(15)25-20-16)18(23)21-9-11-24-12-10-21/h2-4,15,17H,7-12H2,1H3
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM300246
PNG
(US9593127, Example 20 | ethyl 3-[2-(6-methyl-2- py...)
Show SMILES CCOC(=O)N1CCC2C1ON=C2C#Cc1cccc(C)n1
Show InChI InChI=1S/C16H17N3O3/c1-3-21-16(20)19-10-9-13-14(18-22-15(13)19)8-7-12-6-4-5-11(2)17-12/h4-6,13,15H,3,9-10H2,1-2H3
PDB
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UniChem
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n/an/a>1.00E+3n/an/an/an/an/an/a



RECORDATI IRELAND LTD.

US Patent


Assay Description
Affinity at transmembrane glutamate metabotropic mGluR5 receptor subtypes was evaluated according to the methods of Anderson (Anderson et al., J Phar...


US Patent US9593127 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%