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Patent code US9656959

Compile Data Set for Download or QSAR
Found 90 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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309353
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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US Patent
19n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309347
PNG
((S)-2-acetamido-N-(6-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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25n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309373
PNG
((S)-2-Amino-N-{6-[4-(4-fluoro-phenoxy)-phenyl]-pri...)
Show SMILES N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H18FN3O3/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)18-2-1-3-19(23-18)24-20(26)17(22)12-25/h1-11,17,25H,12,22H2,(H,23,24,26)/t17-/m0/s1
PDB

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46n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683 | US9656959, Example 7)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
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59n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685 | US9656959, Example 13)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
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75n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690 | US9656959, Example 60)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
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113n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682 | US9656959, Example 4)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
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130n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
PDB

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143n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393016
PNG
(CHEMBL2152681 | US9656959, Example 3)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
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194n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309362
PNG
(N-((S)-1-{6-[4-(4-Fluoro-phenoxy)-phenyl]-pyridin-...)
Show SMILES OC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H21FN4O4/c27-19-8-12-21(13-9-19)35-20-10-6-17(7-11-20)22-4-1-5-24(29-22)31-26(34)23(16-32)30-25(33)18-3-2-14-28-15-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
PDB

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195n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309348
PNG
((S)-N-(1-((6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)C3CC3)n2)cc1
PDB

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206n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393019
PNG
(CHEMBL2152684 | US9656959, Example 12)
Show SMILES CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H25FN4O3/c1-15(2)14-21(28-24(26)31)23(30)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)32-19-12-8-17(25)9-13-19/h3-13,15,21H,14H2,1-2H3,(H3,26,28,31)(H,27,29,30)/t21-/m0/s1
PDB

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257n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309372
PNG
((S)-1-(2-((4-(1,2-dihydroxyethyl)-6-(4-(4-fluoroph...)
Show SMILES OC[C@@H](O)c1cc(NCCN2CCNC2=O)nc(c1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H25FN4O4/c25-18-3-7-20(8-4-18)33-19-5-1-16(2-6-19)21-13-17(22(31)15-30)14-23(28-21)26-9-11-29-12-10-27-24(29)32/h1-8,13-14,22,30-31H,9-12,15H2,(H,26,28)(H,27,32)/t22-/m1/s1
PDB

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1.37E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309385
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES Cn1cnc(C[C@H](NC(=O)C(C)(C)C)C(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)c1
Show InChI InChI=1S/C29H30FN5O3/c1-29(2,3)28(37)33-25(16-21-17-35(4)18-31-21)27(36)34-26-7-5-6-24(32-26)19-8-12-22(13-9-19)38-23-14-10-20(30)11-15-23/h5-15,17-18,25H,16H2,1-4H3,(H,33,37)(H,32,34,36)/t25-/m0/s1
PDB

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n/an/a 20n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309332
PNG
(Synthesis of N-(6-(4-(4-fluorophenoxy)phenyl)pyrid...)
Show SMILES CC(C)C[C@H](NC(=O)C1CC1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H28FN3O3/c1-17(2)16-24(30-26(32)19-6-7-19)27(33)31-25-5-3-4-23(29-25)18-8-12-21(13-9-18)34-22-14-10-20(28)11-15-22/h3-5,8-15,17,19,24H,6-7,16H2,1-2H3,(H,30,32)(H,29,31,33)/t24-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393016
PNG
(CHEMBL2152681 | US9656959, Example 3)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309384
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CC(C)C(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H28FN5O3/c1-18(2)27(35)32-25(15-21-16-34(3)17-30-21)28(36)33-26-6-4-5-24(31-26)19-7-11-22(12-8-19)37-23-13-9-20(29)10-14-23/h4-14,16-18,25H,15H2,1-3H3,(H,32,35)(H,31,33,36)/t25-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309356
PNG
(N-((S)-1-((4-((S)-1,2-dihydroxyethyl)-6-(4-(4-fluo...)
Show SMILES CC(C)C[C@H](NC(=O)C1CC1)C(=O)Nc1cc(cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO
Show InChI InChI=1S/C29H32FN3O5/c1-17(2)13-25(32-28(36)19-3-4-19)29(37)33-27-15-20(26(35)16-34)14-24(31-27)18-5-9-22(10-6-18)38-23-11-7-21(30)8-12-23/h5-12,14-15,17,19,25-26,34-35H,3-4,13,16H2,1-2H3,(H,32,36)(H,31,33,37)/t25-,26+/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309361
PNG
(Cyclopropanecarboxylic acid ((S)-1-{6-[4-(4-fluoro...)
Show SMILES OC[C@H](NC(=O)C1CC1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H22FN3O4/c25-17-8-12-19(13-9-17)32-18-10-6-15(7-11-18)20-2-1-3-22(26-20)28-24(31)21(14-29)27-23(30)16-4-5-16/h1-3,6-13,16,21,29H,4-5,14H2,(H,27,30)(H,26,28,31)/t21-/m0/s1
PDB

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n/an/a 60n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309383
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CCC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H26FN5O3/c1-3-26(34)31-24(15-20-16-33(2)17-29-20)27(35)32-25-6-4-5-23(30-25)18-7-11-21(12-8-18)36-22-13-9-19(28)10-14-22/h4-14,16-17,24H,3,15H2,1-2H3,(H,31,34)(H,30,32,35)/t24-/m0/s1
PDB

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n/an/a 64n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682 | US9656959, Example 4)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309355
PNG
((S)-tert-butyl (4-amino-1-((6-(4-(4-fluorophenoxy)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H27FN4O5/c1-26(2,3)36-25(34)30-21(15-22(28)32)24(33)31-23-6-4-5-20(29-23)16-7-11-18(12-8-16)35-19-13-9-17(27)10-14-19/h4-14,21H,15H2,1-3H3,(H2,28,32)(H,30,34)(H,29,31,33)/t21-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683 | US9656959, Example 7)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309392
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CC(C)C[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26FN3O4/c1-16(2)14-22(28-24(31)15-30)25(32)29-23-5-3-4-21(27-23)17-6-10-19(11-7-17)33-20-12-8-18(26)9-13-20/h3-13,16,22,30H,14-15H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393024
PNG
(CHEMBL2152689 | US9656959, Example 54)
Show SMILES OC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H21FN4O4/c27-18-9-13-20(14-10-18)35-19-11-7-17(8-12-19)21-5-3-6-24(29-21)31-26(34)23(16-32)30-25(33)22-4-1-2-15-28-22/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
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n/an/a 74n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685 | US9656959, Example 13)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309388
PNG
((S)-3,3,3-trifluoro-N-(1-((6-(4-(4-fluorophenoxy)p...)
Show SMILES Cn1cnc(C[C@H](NC(=O)CC(F)(F)F)C(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)c1
Show InChI InChI=1S/C27H23F4N5O3/c1-36-15-19(32-16-36)13-23(34-25(37)14-27(29,30)31)26(38)35-24-4-2-3-22(33-24)17-5-9-20(10-6-17)39-21-11-7-18(28)8-12-21/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,33,35,38)/t23-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309335
PNG
(Synthesis of (S)—N-(6-(4-(4-fluorophenoxy)phe...)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H31FN4O3/c1-17(2)16-24(31-27(34)29-18(3)4)26(33)32-25-7-5-6-23(30-25)19-8-12-21(13-9-19)35-22-14-10-20(28)11-15-22/h5-15,17-18,24H,16H2,1-4H3,(H2,29,31,34)(H,30,32,33)/t24-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309347
PNG
((S)-2-acetamido-N-(6-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309334
PNG
(Synthesis of (S)—N-(6-(4-(4-fluorophenoxy)phe...)
Show SMILES CC(C)C[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H27FN4O3/c1-19(2)17-26(33-28(35)21-5-4-16-31-18-21)29(36)34-27-7-3-6-25(32-27)20-8-12-23(13-9-20)37-24-14-10-22(30)11-15-24/h3-16,18-19,26H,17H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309333
PNG
(Synthesis of (S)-2-acetamido-N-(6-(4-(4-fluorophen...)
Show SMILES COCCOCC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H32FN3O5/c1-19(2)17-25(31-27(33)18-36-16-15-35-3)28(34)32-26-6-4-5-24(30-26)20-7-11-22(12-8-20)37-23-13-9-21(29)10-14-23/h4-14,19,25H,15-18H2,1-3H3,(H,31,33)(H,30,32,34)/t25-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309339
PNG
(Synthesis of (S)-2-acetylamino-N-{6-[4-(4-fluoro-p...)
Show SMILES CS(=O)(=O)N(C[C@H](O)CO)c1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H20ClFN2O5S/c1-31(28,29)25(12-17(27)13-26)21-11-15(22)10-20(24-21)14-2-6-18(7-3-14)30-19-8-4-16(23)5-9-19/h2-11,17,26-27H,12-13H2,1H3/t17-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393019
PNG
(CHEMBL2152684 | US9656959, Example 12)
Show SMILES CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H25FN4O3/c1-15(2)14-21(28-24(26)31)23(30)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)32-19-12-8-17(25)9-13-19/h3-13,15,21H,14H2,1-2H3,(H3,26,28,31)(H,27,29,30)/t21-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309348
PNG
((S)-N-(1-((6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)C3CC3)n2)cc1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309364
PNG
(5-Methyl-isoxazole-3-carboxylic acid ((S)-1-{6-[4-...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H21FN4O5/c1-15-13-21(30-35-15)24(32)28-22(14-31)25(33)29-23-4-2-3-20(27-23)16-5-9-18(10-6-16)34-19-11-7-17(26)8-12-19/h2-13,22,31H,14H2,1H3,(H,28,32)(H,27,29,33)/t22-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309387
PNG
((S)-N-(1-((6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES Cn1cnc(C[C@H](NC(=O)C2CC2)C(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)c1
Show InChI InChI=1S/C28H26FN5O3/c1-34-16-21(30-17-34)15-25(32-27(35)19-5-6-19)28(36)33-26-4-2-3-24(31-26)18-7-11-22(12-8-18)37-23-13-9-20(29)10-14-23/h2-4,7-14,16-17,19,25H,5-6,15H2,1H3,(H,32,35)(H,31,33,36)/t25-/m0/s1
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n/an/a 111n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309379
PNG
((S)-2-acetamido-N-(6-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H24FN5O3/c1-17(33)29-24(14-20-15-32(2)16-28-20)26(34)31-25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15-16,24H,14H2,1-2H3,(H,29,33)(H,30,31,34)/t24-/m0/s1
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n/an/a 111n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309395
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES COCC(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H22FN3O5/c1-31-14-22(29)26-20(13-28)23(30)27-21-4-2-3-19(25-21)15-5-9-17(10-6-15)32-18-11-7-16(24)8-12-18/h2-12,20,28H,13-14H2,1H3,(H,26,29)(H,25,27,30)/t20-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309367
PNG
((S)-N-{6-[4-(4-Fluoro-phenoxy)-phenyl]-pyridin-2-y...)
Show SMILES NC(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H19FN4O4/c22-14-6-10-16(11-7-14)30-15-8-4-13(5-9-15)17-2-1-3-19(24-17)26-20(28)18(12-27)25-21(23)29/h1-11,18,27H,12H2,(H3,23,25,29)(H,24,26,28)/t18-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309352
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CC(C)(O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
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n/an/a 120n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309370
PNG
(1-(2-((4-chloro-6-(4-(4-fluorophenoxy)phenyl)pyrid...)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cc(Cl)cc(NCCN3CCNC3=O)n2)cc1
Show InChI InChI=1S/C22H20ClFN4O2/c23-16-13-20(27-21(14-16)25-9-11-28-12-10-26-22(28)29)15-1-5-18(6-2-15)30-19-7-3-17(24)4-8-19/h1-8,13-14H,9-12H2,(H,25,27)(H,26,29)
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309354
PNG
((S)-tert-butyl (1-amino-4-((6-(4-(4-fluorophenoxy)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1S/C26H27FN4O5/c1-26(2,3)36-25(34)30-21(24(28)33)15-23(32)31-22-6-4-5-20(29-22)16-7-11-18(12-8-16)35-19-13-9-17(27)10-14-19/h4-14,21H,15H2,1-3H3,(H2,28,33)(H,30,34)(H,29,31,32)/t21-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309350
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309391
PNG
((S)-2-(3-(tert-butyl)ureido)-N-(6-(4-(4-fluorophen...)
Show SMILES CC(C)(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H27FN4O4/c1-25(2,3)30-24(33)28-21(15-31)23(32)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)34-19-13-9-17(26)10-14-19/h4-14,21,31H,15H2,1-3H3,(H,27,29,32)(H2,28,30,33)/t21-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309351
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES OCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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n/an/a 140n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309353
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309389
PNG
((S)-2-acetamido-N-(6-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](CC1=CNC=[N]1C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H25FN5O3/c1-17(33)29-24(14-20-15-28-16-32(20)2)26(34)31-25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15-16,24,28H,14H2,1-2H3,(H,29,33)(H,30,31,34)/t24-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309362
PNG
(N-((S)-1-{6-[4-(4-Fluoro-phenoxy)-phenyl]-pyridin-...)
Show SMILES OC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H21FN4O4/c27-19-8-12-21(13-9-19)35-20-10-6-17(7-11-20)22-4-1-5-24(29-22)31-26(34)23(16-32)30-25(33)18-3-2-14-28-15-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309390
PNG
((R)-N-(1-((6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES Cn1cnc(C[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)C(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)c1
Show InChI InChI=1S/C32H25F4N5O3/c1-41-18-24(37-19-41)17-28(39-30(42)21-5-9-22(10-6-21)32(34,35)36)31(43)40-29-4-2-3-27(38-29)20-7-13-25(14-8-20)44-26-15-11-23(33)12-16-26/h2-16,18-19,28H,17H2,1H3,(H,39,42)(H,38,40,43)/t28-/m1/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309363
PNG
(N-((S)-1-{6-[4-(4-Fluoro-phenoxy)-phenyl]-pyridin-...)
Show SMILES OC[C@H](NC(=O)c1ccncc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H21FN4O4/c27-19-6-10-21(11-7-19)35-20-8-4-17(5-9-20)22-2-1-3-24(29-22)31-26(34)23(16-32)30-25(33)18-12-14-28-15-13-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309397
PNG
((2S,3S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES CC(O)[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H22FN3O5/c1-14(29)22(27-21(30)13-28)23(31)26-20-4-2-3-19(25-20)15-5-9-17(10-6-15)32-18-11-7-16(24)8-12-18/h2-12,14,22,28-29H,13H2,1H3,(H,27,30)(H,25,26,31)/t14?,22-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309346
PNG
((S)-2-amino-N-(6-(4-(4-fluorophenoxy)phenyl)pyridi...)
Show SMILES N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309394
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CC(C)(O)C(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H24FN3O5/c1-24(2,32)23(31)27-20(14-29)22(30)28-21-5-3-4-19(26-21)15-6-10-17(11-7-15)33-18-12-8-16(25)9-13-18/h3-13,20,29,32H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t20-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309344
PNG
(N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)cyclo...)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NS(=O)(=O)C3CC3)n2)cc1
Show InChI InChI=1S/C20H17FN2O3S/c21-15-6-10-17(11-7-15)26-16-8-4-14(5-9-16)19-2-1-3-20(22-19)23-27(24,25)18-12-13-18/h1-11,18H,12-13H2,(H,22,23)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309402
PNG
((S)-methyl 2-(3-(6-(4-(4-fluorophenoxy)phenyl)pyri...)
Show SMILES COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H24FN5O4/c1-32-15-19(28-16-32)14-23(25(33)35-2)30-26(34)31-24-5-3-4-22(29-24)17-6-10-20(11-7-17)36-21-12-8-18(27)9-13-21/h3-13,15-16,23H,14H2,1-2H3,(H2,29,30,31,34)/t23-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309338
PNG
(Synthesis of 1-(4-chloro-6-(4-(4-fluorophenoxy)phe...)
Show SMILES CS(=O)(=O)Nc1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C18H14ClFN2O3S/c1-26(23,24)22-18-11-13(19)10-17(21-18)12-2-6-15(7-3-12)25-16-8-4-14(20)5-9-16/h2-11H,1H3,(H,21,22)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309373
PNG
((S)-2-Amino-N-{6-[4-(4-fluoro-phenoxy)-phenyl]-pri...)
Show SMILES N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H18FN3O3/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)18-2-1-3-19(23-18)24-20(26)17(22)12-25/h1-11,17,25H,12,22H2,(H,23,24,26)/t17-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309393
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CC(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H25FN4O4/c1-15(2)26-24(32)28-21(14-30)23(31)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)33-19-12-8-17(25)9-13-19/h3-13,15,21,30H,14H2,1-2H3,(H2,26,28,32)(H,27,29,31)/t21-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309381
PNG
((S)-2-((4-chloro-6-(4-(4-fluorophenoxy)phenyl)pyri...)
Show SMILES C[C@H](Nc1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1S/C20H17ClFN3O2/c1-12(20(23)26)24-19-11-14(21)10-18(25-19)13-2-6-16(7-3-13)27-17-8-4-15(22)5-9-17/h2-12H,1H3,(H2,23,26)(H,24,25)/t12-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309386
PNG
((S)-2-acetamido-N-(4-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cc(ccn1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H24FN5O3/c1-17(33)30-24(14-21-15-32(2)16-29-21)26(34)31-25-13-19(11-12-28-25)18-3-7-22(8-4-18)35-23-9-5-20(27)6-10-23/h3-13,15-16,24H,14H2,1-2H3,(H,30,33)(H,28,31,34)/t24-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309357
PNG
(N-((S)-1-((4-((S)-1,2-dihydroxyethyl)-6-(4-(4-fluo...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cc(cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO
Show InChI InChI=1S/C31H31FN4O5/c1-19(2)15-27(35-30(39)25-5-3-4-14-33-25)31(40)36-29-17-21(28(38)18-37)16-26(34-29)20-6-10-23(11-7-20)41-24-12-8-22(32)9-13-24/h3-14,16-17,19,27-28,37-38H,15,18H2,1-2H3,(H,35,39)(H,34,36,40)/t27-,28+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309365
PNG
(((S)-1-{6-[4-(4-Fluoro-phenoxy)-phenyl]-pyridin-2-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26FN3O5/c1-25(2,3)34-24(32)28-21(15-30)23(31)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)33-19-13-9-17(26)10-14-19/h4-14,21,30H,15H2,1-3H3,(H,28,32)(H,27,29,31)/t21-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309345
PNG
(N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-1-me...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H17FN4O3S/c1-26-13-21(23-14-26)30(27,28)25-20-4-2-3-19(24-20)15-5-9-17(10-6-15)29-18-11-7-16(22)8-12-18/h2-14H,1H3,(H,24,25)
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n/an/a 320n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309396
PNG
((R)-2-acetamido-3-(1-methyl-1H-imidazol-4-yl)-N-(6...)
Show SMILES CC(=O)N[C@H](Cc1cn(C)cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H23F3N6O3/c1-16(36)32-22(12-19-14-35(2)15-31-19)25(37)34-23-5-3-4-21(33-23)17-6-9-20(10-7-17)38-24-11-8-18(13-30-24)26(27,28)29/h3-11,13-15,22H,12H2,1-2H3,(H,32,36)(H,33,34,37)/t22-/m1/s1
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n/an/a 335n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309343
PNG
(N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)metha...)
Show SMILES CS(=O)(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C18H15FN2O3S/c1-25(22,23)21-18-4-2-3-17(20-18)13-5-9-15(10-6-13)24-16-11-7-14(19)8-12-16/h2-12H,1H3,(H,20,21)
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n/an/a 340n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309375
PNG
(N-(6-(4-(4-cyanophenoxy)phenyl)pyridin-2-yl)-2,3-d...)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C21H17N3O4/c22-12-14-4-8-16(9-5-14)28-17-10-6-15(7-11-17)18-2-1-3-20(23-18)24-21(27)19(26)13-25/h1-11,19,25-26H,13H2,(H,23,24,27)
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n/an/a 358n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690 | US9656959, Example 60)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
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US Patent
n/an/a 460n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309349
PNG
((S)-1-acetyl-N-(1-((6-(4-(4-fluorophenoxy)phenyl)p...)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309380
PNG
((R)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES Cn1cnc(C[C@@H](NC(=O)C(C)(C)O)C(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)c1
Show InChI InChI=1S/C28H28FN5O4/c1-28(2,37)27(36)32-24(15-20-16-34(3)17-30-20)26(35)33-25-6-4-5-23(31-25)18-7-11-21(12-8-18)38-22-13-9-19(29)10-14-22/h4-14,16-17,24,37H,15H2,1-3H3,(H,32,36)(H,31,33,35)/t24-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309377
PNG
(N-(6-(4-(4-cyano-3-(trifluoromethyl)phenoxy)phenyl...)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(C#N)c(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H16F3N3O4/c23-22(24,25)17-10-16(9-6-14(17)11-26)32-15-7-4-13(5-8-15)18-2-1-3-20(27-18)28-21(31)19(30)12-29/h1-10,19,29-30H,12H2,(H,27,28,31)
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n/an/a 609n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309404
PNG
((R)-2-(3-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-y...)
Show SMILES NC(=O)C[C@@H](NC(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1S/C22H20FN5O4/c23-14-6-10-16(11-7-14)32-15-8-4-13(5-9-15)17-2-1-3-20(26-17)28-22(31)27-18(21(25)30)12-19(24)29/h1-11,18H,12H2,(H2,24,29)(H2,25,30)(H2,26,27,28,31)/t18-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309401
PNG
((S)-2-(3-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-y...)
Show SMILES Cn1cnc(C[C@H](NC(=O)Nc2cccc(n2)-c2ccc(Oc3ccc(F)cc3)cc2)C(N)=O)c1
Show InChI InChI=1S/C25H23FN6O3/c1-32-14-18(28-15-32)13-22(24(27)33)30-25(34)31-23-4-2-3-21(29-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H2,27,33)(H2,29,30,31,34)/t22-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309376
PNG
(N-(6-(4-(3-cyano-4-(trifluoromethyl)phenoxy)phenyl...)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(c(c2)C#N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H16F3N3O4/c23-22(24,25)17-9-8-16(10-14(17)11-26)32-15-6-4-13(5-7-15)18-2-1-3-20(27-18)28-21(31)19(30)12-29/h1-10,19,29-30H,12H2,(H,27,28,31)
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309369
PNG
((2S,4R)-1-(4-chloro-6-(4-(4-fluorophenoxy)phenyl)p...)
Show SMILES O[C@@H]1C[C@H](N(C1)c1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(O)=O
Show InChI InChI=1S/C22H18ClFN2O4/c23-14-9-19(25-21(10-14)26-12-16(27)11-20(26)22(28)29)13-1-5-17(6-2-13)30-18-7-3-15(24)4-8-18/h1-10,16,20,27H,11-12H2,(H,28,29)/t16-,20+/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309368
PNG
((2S,4R)-1-(3-chloro-5-(4-(4-fluorophenoxy)phenyl)p...)
Show SMILES O[C@@H]1C[C@H](N(C1)c1ncc(cc1Cl)-c1ccc(Oc2ccc(F)cc2)cc1)C(O)=O
Show InChI InChI=1S/C22H18ClFN2O4/c23-19-9-14(11-25-21(19)26-12-16(27)10-20(26)22(28)29)13-1-5-17(6-2-13)30-18-7-3-15(24)4-8-18/h1-9,11,16,20,27H,10,12H2,(H,28,29)/t16-,20+/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309382
PNG
((S)-2-((1-amino-1-oxopropan-2-yl)amino)-6-(4-(4-fl...)
Show SMILES C[C@H](Nc1cc(cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C21H19FN4O3/c1-12(20(23)27)25-19-11-14(21(24)28)10-18(26-19)13-2-6-16(7-3-13)29-17-8-4-15(22)5-9-17/h2-12H,1H3,(H2,23,27)(H2,24,28)(H,25,26)/t12-/m0/s1
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Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309399
PNG
((E)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NS(=O)(=O)\C=C\c3ccccc3)n2)cc1
Show InChI InChI=1S/C25H19FN2O3S/c26-21-11-15-23(16-12-21)31-22-13-9-20(10-14-22)24-7-4-8-25(27-24)28-32(29,30)18-17-19-5-2-1-3-6-19/h1-18H,(H,27,28)/b18-17+
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n/an/a 1.44E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309340
PNG
(Synthesis of (S)-2-acetylamino-N-{6-[4-(4-fluoro-p...)
Show SMILES NS(=O)(=O)Nc1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H13ClFN3O3S/c18-12-9-16(21-17(10-12)22-26(20,23)24)11-1-5-14(6-2-11)25-15-7-3-13(19)4-8-15/h1-10H,(H,21,22)(H2,20,23,24)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309405
PNG
((R)-2-(3-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-y...)
Show SMILES NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
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n/an/a 1.62E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309358
PNG
(2-(4-((6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)a...)
Show SMILES OC(=O)CN1CCC(CC1)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H24FN3O3/c25-18-6-10-21(11-7-18)31-20-8-4-17(5-9-20)22-2-1-3-23(27-22)26-19-12-14-28(15-13-19)16-24(29)30/h1-11,19H,12-16H2,(H,26,27)(H,29,30)
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n/an/a 2.24E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309341
PNG
(Synthesis of (S)-2-acetamido-N-(4-(4-(4-fluorophen...)
Show SMILES CS(=O)(=O)Nc1cc(cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO
Show InChI InChI=1S/C20H19FN2O5S/c1-29(26,27)23-20-11-14(19(25)12-24)10-18(22-20)13-2-6-16(7-3-13)28-17-8-4-15(21)5-9-17/h2-11,19,24-25H,12H2,1H3,(H,22,23)/t19-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309403
PNG
((R)-2-(3-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-y...)
Show SMILES NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
PDB

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UniProtKB/SwissProt

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n/an/a 4.02E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309372
PNG
((S)-1-(2-((4-(1,2-dihydroxyethyl)-6-(4-(4-fluoroph...)
Show SMILES OC[C@@H](O)c1cc(NCCN2CCNC2=O)nc(c1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H25FN4O4/c25-18-3-7-20(8-4-18)33-19-5-1-16(2-6-19)21-13-17(22(31)15-30)14-23(28-21)26-9-11-29-12-10-27-24(29)32/h1-8,13-14,22,30-31H,9-12,15H2,(H,26,28)(H,27,32)/t22-/m1/s1
PDB

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UniProtKB/SwissProt

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n/an/a 5.00E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309359
PNG
(1-(4-chloro-6-(4-(4-fluorophenoxy)phenyl)pyridin-2...)
Show SMILES OC(=O)C1CCN(CC1)c1cc(Cl)cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H20ClFN2O3/c24-17-13-21(26-22(14-17)27-11-9-16(10-12-27)23(28)29)15-1-5-19(6-2-15)30-20-7-3-18(25)4-8-20/h1-8,13-14,16H,9-12H2,(H,28,29)
PDB

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n/an/a 7.34E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309342
PNG
((S)-N-(4-(1,2-dihydroxyethyl)-6-(4-(4-fluorophenox...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc(cc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO
Show InChI InChI=1S/C23H21FN4O5S/c1-28-12-23(25-14-28)34(31,32)27-22-11-16(21(30)13-29)10-20(26-22)15-2-6-18(7-3-15)33-19-8-4-17(24)5-9-19/h2-12,14,21,29-30H,13H2,1H3,(H,26,27)/t21-/m1/s1
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309378
PNG
(2,3-dihydroxy-N-(6-(4-(4-(trifluoromethyl)phenoxy)...)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C21H17F3N2O4/c22-21(23,24)14-6-10-16(11-7-14)30-15-8-4-13(5-9-15)17-2-1-3-19(25-17)26-20(29)18(28)12-27/h1-11,18,27-28H,12H2,(H,25,26,29)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309371
PNG
(2-amino-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-...)
Show SMILES Nc1nc(O)cc(n1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H16FN5O3/c23-14-6-10-16(11-7-14)31-15-8-4-13(5-9-15)17-2-1-3-19(25-17)27-21(30)18-12-20(29)28-22(24)26-18/h1-12H,(H,25,27,30)(H3,24,26,28,29)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309400
PNG
(N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-1-me...)
Show SMILES Cn1cnc2ccc(cc12)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H19FN4O2/c1-31-16-28-23-14-7-18(15-24(23)31)26(32)30-25-4-2-3-22(29-25)17-5-10-20(11-6-17)33-21-12-8-19(27)9-13-21/h2-16H,1H3,(H,29,30,32)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309398
PNG
(2,3-dihydroxy-N-(6-(4-((5-(trifluoromethyl)pyridin...)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H16F3N3O4/c21-20(22,23)13-6-9-18(24-10-13)30-14-7-4-12(5-8-14)15-2-1-3-17(25-15)26-19(29)16(28)11-27/h1-10,16,27-28H,11H2,(H,25,26,29)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)

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