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Patent code US9221802

Compile Data Set for Download or QSAR
Found 10 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
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198915
PNG
(US9221802, Ex. 1)
Show SMILES O=C1OC[C@H]2CCC[C@H]2N1c1ccc(cn1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H18N2O2/c23-20-22(18-8-4-7-17(18)14-24-20)19-12-11-16(13-21-19)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-13,17-18H,4,7-8,14H2/t17-,18-/m1/s1
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/an/a 22n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198909
PNG
(US9221802, Ref. Ex. 20 | US9315498, 20)
Show SMILES CC1(C)COC(=O)N(C1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2O2/c1-19(2)13-21(18(22)23-14-19)17-11-10-16(12-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-12H,13-14H2,1-2H3
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/an/a 27n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198913
PNG
(US9221802, Ref. Ex. 81 | US9315498, 81)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1cc(F)ccc1F
Show InChI InChI=1S/C19H16F2N2O2/c1-19(2)9-10-23(18(24)25-19)17-8-4-13(12-22-17)3-5-14-11-15(20)6-7-16(14)21/h4,6-8,11-12H,9-10H2,1-2H3
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/an/a 12n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198917
PNG
(US9221802, Ex. 3)
Show SMILES Fc1ccc(cc1)C#Cc1ccc(nc1)N1[C@@H]2CCC[C@@H]2COC1=O |r|
Show InChI InChI=1S/C20H17FN2O2/c21-17-9-6-14(7-10-17)4-5-15-8-11-19(22-12-15)23-18-3-1-2-16(18)13-25-20(23)24/h6-12,16,18H,1-3,13H2/t16-,18-/m1/s1
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/an/a 10n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198910
PNG
(US9221802, Ref. Ex. 72 | US9315498, 72)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2O2/c1-19(2)12-13-21(18(22)23-19)17-11-10-16(14-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14H,12-13H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 10n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198912
PNG
(US9221802, Ref. Ex. 79 | US9315498, 79)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1ccc(F)cc1
Show InChI InChI=1S/C19H17FN2O2/c1-19(2)11-12-22(18(23)24-19)17-10-7-15(13-21-17)4-3-14-5-8-16(20)9-6-14/h5-10,13H,11-12H2,1-2H3
PDB

UniProtKB/SwissProt

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PC cid
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US Patent
n/an/an/an/a 22n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198911
PNG
(US9221802, Ref. Ex. 76 | US9315498, 76)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O2/c1-19(2)10-11-22(18(23)24-19)17-9-8-15(13-21-17)7-6-14-4-3-5-16(20)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3
PDB

UniProtKB/SwissProt

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PC cid
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US Patent
n/an/an/an/a 13n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198914
PNG
(US9221802, Ref. Ex. 103 | US9315498, 103)
Show SMILES O=C1O[C@H]2CCC[C@H]2CN1c1ccc(cn1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H18N2O2/c23-20-22(14-17-7-4-8-18(17)24-20)19-12-11-16(13-21-19)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-13,17-18H,4,7-8,14H2/t17-,18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 27n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198918
PNG
(US9221802, Ex. 4)
Show SMILES Fc1ccc(F)c(c1)C#Cc1ccc(nc1)N1[C@@H]2CCC[C@@H]2COC1=O |r|
Show InChI InChI=1S/C20H16F2N2O2/c21-16-7-8-17(22)14(10-16)6-4-13-5-9-19(23-11-13)24-18-3-1-2-15(18)12-26-20(24)25/h5,7-11,15,18H,1-3,12H2/t15-,18-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/an/an/a 15n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a)


(Homo sapiens (Human))		BDBM198916
PNG
(US9221802, Ex. 2)
Show SMILES Fc1cccc(c1)C#Cc1ccc(nc1)N1[C@@H]2CCC[C@@H]2COC1=O |r|
Show InChI InChI=1S/C20H17FN2O2/c21-17-5-1-3-14(11-17)7-8-15-9-10-19(22-12-15)23-18-6-2-4-16(18)13-25-20(23)24/h1,3,5,9-12,16,18H,2,4,6,13H2/t16-,18-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 10n/an/an/a37



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...

US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%