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Patent code US8697696

Compile Data Set for Download or QSAR
Found 11 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
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120151
PNG
(US8697696, 8)
Show SMILES Cc1nnn(c1\C=C\c1nc(C)c(s1)C(=O)NC1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H22FN5O2S/c1-13-18(27(26-25-13)17-5-3-15(22)4-6-17)7-8-19-23-14(2)20(30-19)21(28)24-16-9-11-29-12-10-16/h3-8,16H,9-12H2,1-2H3,(H,24,28)/b8-7+
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US Patent
2.60 -45.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120150
PNG
(US8697696, 7)
Show SMILES Cc1nc(\C=C\c2c(nnn2C)-c2ccc(F)cc2)sc1C(=O)NC1CCOCC1
Show InChI InChI=1S/C21H22FN5O2S/c1-13-20(21(28)24-16-9-11-29-12-10-16)30-18(23-13)8-7-17-19(25-26-27(17)2)14-3-5-15(22)6-4-14/h3-8,16H,9-12H2,1-2H3,(H,24,28)/b8-7+
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US Patent
6.20 -43.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120152
PNG
(US8697696, 9)
Show SMILES CC(C)NC(=O)c1sc(\C=C\c2c(C)nnn2-c2ccc(F)cc2)nc1C
Show InChI InChI=1S/C19H20FN5OS/c1-11(2)21-19(26)18-13(4)22-17(27-18)10-9-16-12(3)23-24-25(16)15-7-5-14(20)6-8-15/h5-11H,1-4H3,(H,21,26)/b10-9+
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US Patent
6.80 -43.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120149
PNG
(US8697696, 6)
Show SMILES CC(C)NC(=O)c1sc(\C=C\c2c(nnn2C)-c2ccc(F)cc2)nc1C
Show InChI InChI=1S/C19H20FN5OS/c1-11(2)21-19(26)18-12(3)22-16(27-18)10-9-15-17(23-24-25(15)4)13-5-7-14(20)8-6-13/h5-11H,1-4H3,(H,21,26)/b10-9+
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US Patent
11.3 -42.2n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120154
PNG
(US8697696, 11)
Show SMILES Cc1nc(\C=C\c2c(nnn2C)-c2ccccn2)sc1C(=O)NC1CCOCC1
Show InChI InChI=1S/C20H22N6O2S/c1-13-19(20(27)23-14-8-11-28-12-9-14)29-17(22-13)7-6-16-18(24-25-26(16)2)15-5-3-4-10-21-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,27)/b7-6+
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US Patent
12.7 -41.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120146
PNG
(US8697696, 3)
Show SMILES Cc1nnn(c1COc1cc(C(=O)NC2CCOCC2)n(C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H23FN6O3/c1-13-18(27(25-23-13)16-5-3-14(21)4-6-16)12-30-19-11-17(26(2)24-19)20(28)22-15-7-9-29-10-8-15/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,28)
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US Patent
15.7 -41.4n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120153
PNG
(US8697696, 10)
Show SMILES CC(C)NC(=O)c1sc(\C=C\c2c(nnn2C)-c2ccccn2)nc1C
Show InChI InChI=1S/C18H20N6OS/c1-11(2)20-18(25)17-12(3)21-15(26-17)9-8-14-16(22-23-24(14)4)13-7-5-6-10-19-13/h5-11H,1-4H3,(H,20,25)/b9-8+
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US Patent
20.7 -40.8n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120147
PNG
(US8697696, 4)
Show SMILES Cc1nnn(c1COc1cc(C(=O)NN2CCOCC2)n(C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H22FN7O3/c1-13-17(27(24-21-13)15-5-3-14(20)4-6-15)12-30-18-11-16(25(2)22-18)19(28)23-26-7-9-29-10-8-26/h3-6,11H,7-10,12H2,1-2H3,(H,23,28)
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22.2 -40.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120144
PNG
(US8697696, 1)
Show SMILES Cn1nnc(c1COc1cc(on1)C(=O)NC1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H20FN5O4/c1-25-15(18(22-24-25)12-2-4-13(20)5-3-12)11-28-17-10-16(29-23-17)19(26)21-14-6-8-27-9-7-14/h2-5,10,14H,6-9,11H2,1H3,(H,21,26)
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US Patent
28.8 -40.0n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120148
PNG
(US8697696, 5)
Show SMILES Cc1nnn(c1COc1cc(C(=O)NC2(C)COC2)n(C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H21FN6O3/c1-12-16(26(24-22-12)14-6-4-13(20)5-7-14)9-29-17-8-15(25(3)23-17)18(27)21-19(2)10-28-11-19/h4-8H,9-11H2,1-3H3,(H,21,27)
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US Patent
43.2 -39.1n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM120145
PNG
(US8697696, 2)
Show SMILES Cn1nnc(c1COc1cc(C(=O)NC2CCOCC2)n(C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H23FN6O3/c1-26-16(20(28)22-15-7-9-29-10-8-15)11-18(24-26)30-12-17-19(23-25-27(17)2)13-3-5-14(21)6-4-13/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,28)
PDB

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US Patent
45.3 -39.0n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell membranes, [3H]flumazenil at a conc...


US Patent US8697696 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80HJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%