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Patent code US10005768

Compile Data Set for Download or QSAR
Found 136 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 alpha subunit


(Homo sapiens (Human))
BDBM401411
PNG
(6-(4-(4-cyano-2-(2-methoxy- pyridin-4-yl)phenoxy)p...)
Show SMILES COc1cncc(c1)-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C25H18N4O3/c1-31-20-12-18(14-28-15-20)21-11-16(13-26)5-10-24(21)32-19-8-6-17(7-9-19)22-3-2-4-23(29-22)25(27)30/h2-12,14-15H,1H3,(H2,27,30)
PDB

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n/an/a 39n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401416
PNG
(6-(4-(2-(pyrrolidin-1-ylmethyl)-4- (trifluoromethy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c25-24(26,27)18-8-11-22(17(14-18)15-30-12-1-2-13-30)32-19-9-6-16(7-10-19)20-4-3-5-21(29-20)23(28)31/h3-11,14H,1-2,12-13,15H2,(H2,28,31)
PDB

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n/an/a 49n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401412
PNG
(6-(4-(4-cyano-3-(pyridin-4- yl)phenoxy)phenyl)pico...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(C#N)c(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H16N4O2/c25-15-18-6-9-20(14-21(18)16-10-12-27-13-11-16)30-19-7-4-17(5-8-19)22-2-1-3-23(28-22)24(26)29/h1-14H,(H2,26,29)
PDB

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n/an/a 54n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401489
PNG
(6-(4-(2- ((ethyl(methyl)amino)methyl)-4- (trifluor...)
Show SMILES CCN(C)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O2/c1-3-29(2)14-16-13-17(23(24,25)26)9-12-21(16)31-18-10-7-15(8-11-18)19-5-4-6-20(28-19)22(27)30/h4-13H,3,14H2,1-2H3,(H2,27,30)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401403
PNG
(6-(4-(4-cyano-2-(1-methyl-1H- pyrrol-2-yl)phenoxy)...)
Show SMILES Cn1cccc1-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C24H18N4O2/c1-28-13-3-6-22(28)19-14-16(15-25)7-12-23(19)30-18-10-8-17(9-11-18)20-4-2-5-21(27-20)24(26)29/h2-14H,1H3,(H2,26,29)
PDB

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n/an/a 67n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401507
PNG
((S)-6-(1,2-dihydroxyethyl)-2-(4- (2-(1-methyl-1H-p...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1nc(cc(n1)C(N)=O)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C24H20F3N5O4/c1-32-19(8-9-29-32)16-10-14(24(25,26)27)4-7-21(16)36-15-5-2-13(3-6-15)23-30-17(20(34)12-33)11-18(31-23)22(28)35/h2-11,20,33-34H,12H2,1H3,(H2,28,35)/t20-/m1/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401435
PNG
(6-(4-(2-(piperidin-1-ylmethyl)-4- (trifluoromethyl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O2/c26-25(27,28)19-9-12-23(18(15-19)16-31-13-2-1-3-14-31)33-20-10-7-17(8-11-20)21-5-4-6-22(30-21)24(29)32/h4-12,15H,1-3,13-14,16H2,(H2,29,32)
PDB

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n/an/a 96n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401414
PNG
(6-(4-(2-(pyridin-4-yl)-4- (trifluoromethyl)phenoxy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2ccncc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H16F3N3O2/c25-24(26,27)17-6-9-22(19(14-17)15-10-12-29-13-11-15)32-18-7-4-16(5-8-18)20-2-1-3-21(30-20)23(28)31/h1-14H,(H2,28,31)
PDB

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n/an/a 101n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401402
PNG
(6-(4-(4-cyano-2-(pyridin-3- yl)phenoxy)phenyl)pico...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2cccnc2)C#N)cc1
Show InChI InChI=1S/C24H16N4O2/c25-14-16-6-11-23(20(13-16)18-3-2-12-27-15-18)30-19-9-7-17(8-10-19)21-4-1-5-22(28-21)24(26)29/h1-13,15H,(H2,26,29)
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n/an/a 104n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401431
PNG
(6-(4-(2-((3,3-difluoropyrrolidin- 1-yl)methyl)-4- ...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCC(F)(F)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H20F5N3O2/c25-23(26)10-11-32(14-23)13-16-12-17(24(27,28)29)6-9-21(16)34-18-7-4-15(5-8-18)19-2-1-3-20(31-19)22(30)33/h1-9,12H,10-11,13-14H2,(H2,30,33)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401415
PNG
(6-(4-(2-(pyridin-3-yl)-4- (trifluoromethyl)phenoxy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2cccnc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H16F3N3O2/c25-24(26,27)17-8-11-22(19(13-17)16-3-2-12-29-14-16)32-18-9-6-15(7-10-18)20-4-1-5-21(30-20)23(28)31/h1-14H,(H2,28,31)
PDB

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n/an/a 117n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401490
PNG
(6-(4-(2-((diethylamino)methyl)-4- (trifluoromethyl...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O2/c1-3-30(4-2)15-17-14-18(24(25,26)27)10-13-22(17)32-19-11-8-16(9-12-19)20-6-5-7-21(29-20)23(28)31/h5-14H,3-4,15H2,1-2H3,(H2,28,31)
PDB

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n/an/a 118n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401406
PNG
(6-(4-(4-cyano-2-(6- methoxypyridin-3- yl)phenoxy)p...)
Show SMILES COc1ccc(cn1)-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C25H18N4O3/c1-31-24-12-8-18(15-28-24)20-13-16(14-26)5-11-23(20)32-19-9-6-17(7-10-19)21-3-2-4-22(29-21)25(27)30/h2-13,15H,1H3,(H2,27,30)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401461
PNG
(6-(3-chloro-4-(4-fluorophenoxy)- phenyl)picolinami...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN2O2/c19-14-10-11(15-2-1-3-16(22-15)18(21)23)4-9-17(14)24-13-7-5-12(20)6-8-13/h1-10H,(H2,21,23)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401421
PNG
(6-(4-(2-((3-oxopiperazin-1- yl)methyl)-4-(trifluor...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCNC(=O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H21F3N4O3/c25-24(26,27)17-6-9-21(16(12-17)13-31-11-10-29-22(32)14-31)34-18-7-4-15(5-8-18)19-2-1-3-20(30-19)23(28)33/h1-9,12H,10-11,13-14H2,(H2,28,33)(H,29,32)
PDB

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n/an/a 141n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401505
PNG
(6-(4-(2-(diethylcarbamoyl)-4- (trifluoromethyl)phe...)
Show SMILES CCN(CC)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H22F3N3O3/c1-3-30(4-2)23(32)18-14-16(24(25,26)27)10-13-21(18)33-17-11-8-15(9-12-17)19-6-5-7-20(29-19)22(28)31/h5-14H,3-4H2,1-2H3,(H2,28,31)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401401
PNG
(6-(4-(4-cyano-2-(pyridin-4- yl)phenoxy)phenyl)pico...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2ccncc2)C#N)cc1
Show InChI InChI=1S/C24H16N4O2/c25-15-16-4-9-23(20(14-16)17-10-12-27-13-11-17)30-19-7-5-18(6-8-19)21-2-1-3-22(28-21)24(26)29/h1-14H,(H2,26,29)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401508
PNG
(6-(4-(2-(1-methyl-1H-pyrazol-5- yl)-4- (trifluorom...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N4O2/c1-30-20(11-12-28-30)17-13-15(23(24,25)26)7-10-21(17)32-16-8-5-14(6-9-16)18-3-2-4-19(29-18)22(27)31/h2-13H,1H3,(H2,27,31)
PDB

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n/an/a 149n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401410
PNG
(6-(4-(4-cyano-2-(2- methoxypyridin-3- yl)phenoxy)p...)
Show SMILES COc1ncccc1-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C25H18N4O3/c1-31-25-19(4-3-13-28-25)20-14-16(15-26)7-12-23(20)32-18-10-8-17(9-11-18)21-5-2-6-22(29-21)24(27)30/h2-14H,1H3,(H2,27,30)
PDB

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n/an/a 152n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401442
PNG
(6-(4-(3-(pyrrolidin-1-ylmethyl)-4- (trifluoromethy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(c(CN3CCCC3)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c25-24(26,27)20-11-10-19(14-17(20)15-30-12-1-2-13-30)32-18-8-6-16(7-9-18)21-4-3-5-22(29-21)23(28)31/h3-11,14H,1-2,12-13,15H2,(H2,28,31)
PDB

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n/an/a 173n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401480
PNG
((S)-1-(6-(4-(2-(piperidin-1- ylmethyl)-4- (trifluo...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H27F3N2O3/c27-26(28,29)20-9-12-25(19(15-20)16-31-13-2-1-3-14-31)34-21-10-7-18(8-11-21)22-5-4-6-23(30-22)24(33)17-32/h4-12,15,24,32-33H,1-3,13-14,16-17H2/t24-/m1/s1
PDB

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n/an/a 174n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401441
PNG
(6-(4-(4-(trifluoromethyl)-3- (((3,3,3-trifluoropro...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(c(CNCCC(F)(F)F)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H19F6N3O2/c24-22(25,26)10-11-31-13-15-12-17(8-9-18(15)23(27,28)29)34-16-6-4-14(5-7-16)19-2-1-3-20(32-19)21(30)33/h1-9,12,31H,10-11,13H2,(H2,30,33)
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n/an/a 174n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401425
PNG
(6-(4-(2-((dimethylamino)methyl)- 4-(trifluoromethy...)
Show SMILES CN(C)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C22H20F3N3O2/c1-28(2)13-15-12-16(22(23,24)25)8-11-20(15)30-17-9-6-14(7-10-17)18-4-3-5-19(27-18)21(26)29/h3-12H,13H2,1-2H3,(H2,26,29)
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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401499
PNG
(6-(4-(2-(1-hydroxy-2-oxo-2- (pyrrolidin-1-yl)ethyl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(O)C(=O)N2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H22F3N3O4/c26-25(27,28)16-8-11-21(18(14-16)22(32)24(34)31-12-1-2-13-31)35-17-9-6-15(7-10-17)19-4-3-5-20(30-19)23(29)33/h3-11,14,22,32H,1-2,12-13H2,(H2,29,33)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401419
PNG
(6-(4-(2-((4-methylpiperazin-1- yl)methyl)-4-(trifl...)
Show SMILES CN1CCN(Cc2cc(ccc2Oc2ccc(cc2)-c2cccc(n2)C(N)=O)C(F)(F)F)CC1
Show InChI InChI=1S/C25H25F3N4O2/c1-31-11-13-32(14-12-31)16-18-15-19(25(26,27)28)7-10-23(18)34-20-8-5-17(6-9-20)21-3-2-4-22(30-21)24(29)33/h2-10,15H,11-14,16H2,1H3,(H2,29,33)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401429
PNG
(6-(4-(2-(morpholinomethyl)-4- (trifluoromethyl)phe...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCOCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O3/c25-24(26,27)18-6-9-22(17(14-18)15-30-10-12-32-13-11-30)33-19-7-4-16(5-8-19)20-2-1-3-21(29-20)23(28)31/h1-9,14H,10-13,15H2,(H2,28,31)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401443
PNG
(6-(4-(2-(1-(pyrrolidin-1-yl)ethyl)- 4-(trifluorome...)
Show SMILES CC(N1CCCC1)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H24F3N3O2/c1-16(31-13-2-3-14-31)20-15-18(25(26,27)28)9-12-23(20)33-19-10-7-17(8-11-19)21-5-4-6-22(30-21)24(29)32/h4-12,15-16H,2-3,13-14H2,1H3,(H2,29,32)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401485
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C24H25F3N2O5S/c1-3-29(4-2)35(32,33)23-14-17(24(25,26)27)10-13-22(23)34-18-11-8-16(9-12-18)19-6-5-7-20(28-19)21(31)15-30/h5-14,21,30-31H,3-4,15H2,1-2H3/t21-/m1/s1
PDB

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n/an/a 249n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401473
PNG
(6-(4'-chloro-6-(4-fluorophenoxy)- [1,1'-biphenyl]-...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H16ClFN2O2/c25-17-7-4-15(5-8-17)20-14-16(21-2-1-3-22(28-21)24(27)29)6-13-23(20)30-19-11-9-18(26)10-12-19/h1-14H,(H2,27,29)
PDB

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n/an/a 276n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401481
PNG
(6-(4-(2-((cyclopentylamino)- methyl)-4-(trifluorom...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNC2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O2/c26-25(27,28)18-10-13-23(17(14-18)15-30-19-4-1-2-5-19)33-20-11-8-16(9-12-20)21-6-3-7-22(31-21)24(29)32/h3,6-14,19,30H,1-2,4-5,15H2,(H2,29,32)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401408
PNG
(6-(4-(4-cyano-2-(1-methyl-1H- pyrazol-5-yl)phenoxy...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C23H17N5O2/c1-28-21(11-12-26-28)18-13-15(14-24)5-10-22(18)30-17-8-6-16(7-9-17)19-3-2-4-20(27-19)23(25)29/h2-13H,1H3,(H2,25,29)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401511
PNG
((S)-2-(4-(2-(1-methyl-1H- pyrazol-5-yl)-4- (triflu...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1nc(N[C@H]2CCNC2=O)cc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C26H22F3N7O3/c1-36-20(9-11-32-36)17-12-15(26(27,28)29)4-7-21(17)39-16-5-2-14(3-6-16)24-34-19(23(30)37)13-22(35-24)33-18-8-10-31-25(18)38/h2-7,9,11-13,18H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35)/t18-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401520
PNG
((S)-4-(1,2-dihydroxythyl)-6-(4- (2-(1-methyl-1H-py...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1cc(cc(n1)C(N)=O)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C25H21F3N4O4/c1-32-21(8-9-30-32)18-12-16(25(26,27)28)4-7-23(18)36-17-5-2-14(3-6-17)19-10-15(22(34)13-33)11-20(31-19)24(29)35/h2-12,22,33-34H,13H2,1H3,(H2,29,35)/t22-/m1/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401447
PNG
(6-(4-(3-((3-aminoazetidin-1- yl)methyl)-4- (triflu...)
Show SMILES NC1CN(Cc2cc(Oc3ccc(cc3)-c3cccc(n3)C(N)=O)ccc2C(F)(F)F)C1
Show InChI InChI=1S/C23H21F3N4O2/c24-23(25,26)19-9-8-18(10-15(19)11-30-12-16(27)13-30)32-17-6-4-14(5-7-17)20-2-1-3-21(29-20)22(28)31/h1-10,16H,11-13,27H2,(H2,28,31)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401510
PNG
(2-(4-(2-(1-methyl-1H-pyrazol-5- yl)-4- (trifluorom...)
Show SMILES Cn1nccc1-c1cc(ccc1Oc1ccc(cc1)-c1nccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C22H16F3N5O2/c1-30-18(9-11-28-30)16-12-14(22(23,24)25)4-7-19(16)32-15-5-2-13(3-6-15)21-27-10-8-17(29-21)20(26)31/h2-12H,1H3,(H2,26,31)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401476
PNG
(6-(4-(4-fluorophenoxy)-3- (methoxymethyl)phenyl)pi...)
Show SMILES COCc1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O
Show InChI InChI=1S/C20H17FN2O3/c1-25-12-14-11-13(17-3-2-4-18(23-17)20(22)24)5-10-19(14)26-16-8-6-15(21)7-9-16/h2-11H,12H2,1H3,(H2,22,24)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401448
PNG
(6-(4-(2-(1-hydroxy-2-nitroethyl)- 4-(trifluorometh...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(O)C[N+]([O-])=O)C(F)(F)F)cc1
Show InChI InChI=1S/C21H16F3N3O5/c22-21(23,24)13-6-9-19(15(10-13)18(28)11-27(30)31)32-14-7-4-12(5-8-14)16-2-1-3-17(26-16)20(25)29/h1-10,18,28H,11H2,(H2,25,29)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401405
PNG
(6-(4-(4-cyano-2-(thiophen-3- yl)phenoxy)phenyl)pic...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2ccsc2)C#N)cc1
Show InChI InChI=1S/C23H15N3O2S/c24-13-15-4-9-22(19(12-15)17-10-11-29-14-17)28-18-7-5-16(6-8-18)20-2-1-3-21(26-20)23(25)27/h1-12,14H,(H2,25,27)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401478
PNG
(6-(3-((4-cyanophenoxy)methyl)- 4-(4- fluorophenoxy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(COc2ccc(cc2)C#N)c1
Show InChI InChI=1S/C26H18FN3O3/c27-20-7-11-22(12-8-20)33-25-13-6-18(23-2-1-3-24(30-23)26(29)31)14-19(25)16-32-21-9-4-17(15-28)5-10-21/h1-14H,16H2,(H2,29,31)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401440
PNG
((S)-6-(4-(3-((3-hydroxy- pyrrolidin-1-yl)methyl)-4...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(c(CN3CC[C@H](O)C3)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O3/c25-24(26,27)20-9-8-19(12-16(20)13-30-11-10-17(31)14-30)33-18-6-4-15(5-7-18)21-2-1-3-22(29-21)23(28)32/h1-9,12,17,31H,10-11,13-14H2,(H2,28,32)/t17-/m0/s1
PDB

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n/an/a 366n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401509
PNG
(2-(6-carbmoyl-2-(4-(2- ((diethylamino)methyl)-4- (...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(cc1)-c1nc(CCOC(C)=O)cc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C27H29F3N4O4/c1-4-34(5-2)16-19-14-20(27(28,29)30)8-11-24(19)38-22-9-6-18(7-10-22)26-32-21(12-13-37-17(3)35)15-23(33-26)25(31)36/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,31,36)
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401439
PNG
(6-(4-(3-(azetidin-1-ylmethyl)-4- (trifluoromethyl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(c(CN3CCC3)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N3O2/c24-23(25,26)19-10-9-18(13-16(19)14-29-11-2-12-29)31-17-7-5-15(6-8-17)20-3-1-4-21(28-20)22(27)30/h1,3-10,13H,2,11-12,14H2,(H2,27,30)
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n/an/a 384n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401519
PNG
((S)-6-((1-amino-1-oxopropan-2- yl)amino)-2-(4-(2-(...)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(cc2-c2cnc(cn2)N(C)C)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C27H25F3N8O3/c1-14(24(31)39)35-22-11-19(25(32)40)36-26(37-22)15-4-7-17(8-5-15)41-21-9-6-16(27(28,29)30)10-18(21)20-12-34-23(13-33-20)38(2)3/h4-14H,1-3H3,(H2,31,39)(H2,32,40)(H,35,36,37)/t14-/m0/s1
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n/an/a 393n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401404
PNG
(6-(4-((4'-amino-5-cyano-[1,1'- biphenyl]-2-yl)oxy)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2ccc(N)cc2)C#N)cc1
Show InChI InChI=1S/C25H18N4O2/c26-15-16-4-13-24(21(14-16)17-5-9-19(27)10-6-17)31-20-11-7-18(8-12-20)22-2-1-3-23(29-22)25(28)30/h1-14H,27H2,(H2,28,30)
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n/an/a 426n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401422
PNG
((S)-6-(4-(2-((3- hydroxypyrrolidin-1-yl)methyl)- 4...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CC[C@H](O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O3/c25-24(26,27)17-6-9-22(16(12-17)13-30-11-10-18(31)14-30)33-19-7-4-15(5-8-19)20-2-1-3-21(29-20)23(28)32/h1-9,12,18,31H,10-11,13-14H2,(H2,28,32)/t18-/m0/s1
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n/an/a 432n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401526
PNG
((S)-2-(4-(4-chloro-2-(1-methyl- 1H-pyrazol-5- yl)p...)
Show SMILES Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(cc1)-c1nc(N[C@H]2CCNC2=O)cc(n1)C(N)=O
Show InChI InChI=1S/C25H22ClN7O3/c1-33-20(9-11-29-33)17-12-15(26)4-7-21(17)36-16-5-2-14(3-6-16)24-31-19(23(27)34)13-22(32-24)30-18-8-10-28-25(18)35/h2-7,9,11-13,18H,8,10H2,1H3,(H2,27,34)(H,28,35)(H,30,31,32)/t18-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401487
PNG
((R)-1-(2-(4-(2-(pyrrolidin-1- ylmethyl)-4- (triflu...)
Show SMILES OC[C@H](O)c1ccnc(n1)-c1ccc(Oc2ccc(cc2CN2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H24F3N3O3/c25-24(26,27)18-5-8-22(17(13-18)14-30-11-1-2-12-30)33-19-6-3-16(4-7-19)23-28-10-9-20(29-23)21(32)15-31/h3-10,13,21,31-32H,1-2,11-12,14-15H2/t21-/m0/s1
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n/an/a 455n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401479
PNG
(6-(4-(3-((3-oxopiperazin-1- yl)methyl)-4-(trifluor...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(c(CN3CCNC(=O)C3)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H21F3N4O3/c25-24(26,27)19-9-8-18(12-16(19)13-31-11-10-29-22(32)14-31)34-17-6-4-15(5-7-17)20-2-1-3-21(30-20)23(28)33/h1-9,12H,10-11,13-14H2,(H2,28,33)(H,29,32)
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n/an/a 455n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401512
PNG
(6-(2-(1H-imidazol-1-yl)ethyl)-2- (4-(2-(morpholino...)
Show SMILES NC(=O)c1cc(CCn2ccnc2)nc(n1)-c1ccc(Oc2ccc(cc2CN2CCOCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H27F3N6O3/c29-28(30,31)21-3-6-25(20(15-21)17-36-11-13-39-14-12-36)40-23-4-1-19(2-5-23)27-34-22(16-24(35-27)26(32)38)7-9-37-10-8-33-18-37/h1-6,8,10,15-16,18H,7,9,11-14,17H2,(H2,32,38)
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n/an/a 486n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401460
PNG
(6-(2-chloro-4-(4-fluorophenoxy)- phenyl)picolinami...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C18H12ClFN2O2/c19-15-10-13(24-12-6-4-11(20)5-7-12)8-9-14(15)16-2-1-3-17(22-16)18(21)23/h1-10H,(H2,21,23)
PDB

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n/an/a 490n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401528
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES CCN(CC)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O4/c1-3-30(4-2)24(33)19-14-17(25(26,27)28)10-13-23(19)34-18-11-8-16(9-12-18)20-6-5-7-21(29-20)22(32)15-31/h5-14,22,31-32H,3-4,15H2,1-2H3/t22-/m1/s1
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n/an/a 519n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401413
PNG
(6-(4-(4-cyano-3-(pyridin-3- yl)phenoxy)phenyl)pico...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(C#N)c(c2)-c2cccnc2)cc1
Show InChI InChI=1S/C24H16N4O2/c25-14-17-8-11-20(13-21(17)18-3-2-12-27-15-18)30-19-9-6-16(7-10-19)22-4-1-5-23(28-22)24(26)29/h1-13,15H,(H2,26,29)
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n/an/a 549n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401472
PNG
(6-(2-fluoro-4-(4-fluorophenoxy)- phenyl)picolinami...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1F
Show InChI InChI=1S/C18H12F2N2O2/c19-11-4-6-12(7-5-11)24-13-8-9-14(15(20)10-13)16-2-1-3-17(22-16)18(21)23/h1-10H,(H2,21,23)
PDB

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n/an/a 550n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401459
PNG
(6-(4-(2-(2-amino-1- (diethylamino)-2-oxoethyl)-4- ...)
Show SMILES CCN(CC)C(C(N)=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O3/c1-3-32(4-2)22(24(30)34)18-14-16(25(26,27)28)10-13-21(18)35-17-11-8-15(9-12-17)19-6-5-7-20(31-19)23(29)33/h5-14,22H,3-4H2,1-2H3,(H2,29,33)(H2,30,34)
PDB

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n/an/a 561n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401407
PNG
(6-(4-(4-cyano-2-(1-methyl-1H- pyrazol-4-yl)phenoxy...)
Show SMILES Cn1cc(cn1)-c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C#N
Show InChI InChI=1S/C23H17N5O2/c1-28-14-17(13-26-28)19-11-15(12-24)5-10-22(19)30-18-8-6-16(7-9-18)20-3-2-4-21(27-20)23(25)29/h2-11,13-14H,1H3,(H2,25,29)
PDB

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n/an/a 564n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401437
PNG
(6-(4-(2-((3-hydroxypiperidin-1- yl)methyl)-4-(trif...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCCC(O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O3/c26-25(27,28)18-8-11-23(17(13-18)14-31-12-2-3-19(32)15-31)34-20-9-6-16(7-10-20)21-4-1-5-22(30-21)24(29)33/h1,4-11,13,19,32H,2-3,12,14-15H2,(H2,29,33)
PDB

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n/an/a 566n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401464
PNG
(6-(4-(4-fluorophenoxy)-2- (trifluoromethyl)phenyl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F
Show InChI InChI=1S/C19H12F4N2O2/c20-11-4-6-12(7-5-11)27-13-8-9-14(15(10-13)19(21,22)23)16-2-1-3-17(25-16)18(24)26/h1-10H,(H2,24,26)
PDB

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n/an/a 577n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401492
PNG
(6-(4-(2-(((2- (dimethylamino)ethyl)(ethyl)amino) m...)
Show SMILES CCN(CCN(C)C)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C26H29F3N4O2/c1-4-33(15-14-32(2)3)17-19-16-20(26(27,28)29)10-13-24(19)35-21-11-8-18(9-12-21)22-6-5-7-23(31-22)25(30)34/h5-13,16H,4,14-15,17H2,1-3H3,(H2,30,34)
PDB

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n/an/a 578n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401491
PNG
(6-(4-(2-((ethyl(2- hydroxyethyl)amino)methyl)-4- (...)
Show SMILES CCN(CCO)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O3/c1-2-30(12-13-31)15-17-14-18(24(25,26)27)8-11-22(17)33-19-9-6-16(7-10-19)20-4-3-5-21(29-20)23(28)32/h3-11,14,31H,2,12-13,15H2,1H3,(H2,28,32)
PDB

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n/an/a 590n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401523
PNG
((S)-6-((1-amino-1-oxopropan-2- yl)amino)-2-(4-(2-(...)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(cc2-c2ccnn2C)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C25H22F3N7O3/c1-13(22(29)36)32-21-12-18(23(30)37)33-24(34-21)14-3-6-16(7-4-14)38-20-8-5-15(25(26,27)28)11-17(20)19-9-10-31-35(19)2/h3-13H,1-2H3,(H2,29,36)(H2,30,37)(H,32,33,34)/t13-/m0/s1
PDB

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n/an/a 600n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401488
PNG
((S)-1-(2-(4-(2-(pyrrolidin-1- ylmethyl)-4- (triflu...)
Show SMILES OC[C@@H](O)c1ccnc(n1)-c1ccc(Oc2ccc(cc2CN2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H24F3N3O3/c25-24(26,27)18-5-8-22(17(13-18)14-30-11-1-2-12-30)33-19-6-3-16(4-7-19)23-28-10-9-20(29-23)21(32)15-31/h3-10,13,21,31-32H,1-2,11-12,14-15H2/t21-/m1/s1
PDB

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n/an/a 636n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401451
PNG
((S)-4-(2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCNC(=O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O4/c26-25(27,28)18-6-9-23(17(12-18)13-31-11-10-29-24(34)14-31)35-19-7-4-16(5-8-19)20-2-1-3-21(30-20)22(33)15-32/h1-9,12,22,32-33H,10-11,13-15H2,(H,29,34)/t22-/m1/s1
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n/an/a 672n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401513
PNG
((S)-2-(4-(2-(2- (dimethylamino)pyrimidin-5-yl)- 4-...)
Show SMILES CN(C)c1ncc(cn1)-c1cc(ccc1Oc1ccc(cc1)-c1nc(N[C@H]2CCNC2=O)cc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C28H25F3N8O3/c1-39(2)27-34-13-16(14-35-27)19-11-17(28(29,30)31)5-8-22(19)42-18-6-3-15(4-7-18)25-37-21(24(32)40)12-23(38-25)36-20-9-10-33-26(20)41/h3-8,11-14,20H,9-10H2,1-2H3,(H2,32,40)(H,33,41)(H,36,37,38)/t20-/m0/s1
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n/an/a 684n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401518
PNG
((R)-2-(4-(2- ((diethylamino)methyl)-4- (trifluorom...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(cc1)-c1nc(cc(n1)C(N)=O)[C@@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O4/c1-3-32(4-2)13-16-11-17(25(26,27)28)7-10-22(16)36-18-8-5-15(6-9-18)24-30-19(21(34)14-33)12-20(31-24)23(29)35/h5-12,21,33-34H,3-4,13-14H2,1-2H3,(H2,29,35)/t21-/m0/s1
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n/an/a 699n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401514
PNG
((S)-2-(4-(2-(5- (dimethylamino)pyrazin-2-yl)-4- (t...)
Show SMILES CN(C)c1cnc(cn1)-c1cc(ccc1Oc1ccc(cc1)-c1nc(N[C@H]2CCNC2=O)cc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C28H25F3N8O3/c1-39(2)24-14-34-21(13-35-24)18-11-16(28(29,30)31)5-8-22(18)42-17-6-3-15(4-7-17)26-37-20(25(32)40)12-23(38-26)36-19-9-10-33-27(19)41/h3-8,11-14,19H,9-10H2,1-2H3,(H2,32,40)(H,33,41)(H,36,37,38)/t19-/m0/s1
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n/an/a 702n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401455
PNG
(6-(4-(2-(2-amino-2-oxo-1- (pyrrolidin-1-yl)ethyl)-...)
Show SMILES NC(=O)C(N1CCCC1)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c26-25(27,28)16-8-11-21(18(14-16)22(24(30)34)32-12-1-2-13-32)35-17-9-6-15(7-10-17)19-4-3-5-20(31-19)23(29)33/h3-11,14,22H,1-2,12-13H2,(H2,29,33)(H2,30,34)
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n/an/a 710n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401493
PNG
(6-(4-(2-((3-carbamoylpiperidin-1- yl)methyl)-4- (t...)
Show SMILES NC(=O)C1CCCN(Cc2cc(ccc2Oc2ccc(cc2)-c2cccc(n2)C(N)=O)C(F)(F)F)C1
Show InChI InChI=1S/C26H25F3N4O3/c27-26(28,29)19-8-11-23(18(13-19)15-33-12-2-3-17(14-33)24(30)34)36-20-9-6-16(7-10-20)21-4-1-5-22(32-21)25(31)35/h1,4-11,13,17H,2-3,12,14-15H2,(H2,30,34)(H2,31,35)
PDB

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n/an/a 716n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401436
PNG
(6-(4-(2-(azetidin-1-ylmethyl)-4- (trifluoromethyl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N3O2/c24-23(25,26)17-7-10-21(16(13-17)14-29-11-2-12-29)31-18-8-5-15(6-9-18)19-3-1-4-20(28-19)22(27)30/h1,3-10,13H,2,11-12,14H2,(H2,27,30)
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n/an/a 768n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401450
PNG
(6-(4-(2-(aminomethyl)-4- (trifluoromethyl)phenoxy)...)
Show SMILES NCc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C20H16F3N3O2/c21-20(22,23)14-6-9-18(13(10-14)11-24)28-15-7-4-12(5-8-15)16-2-1-3-17(26-16)19(25)27/h1-10H,11,24H2,(H2,25,27)
PDB

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n/an/a 862n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401434
PNG
(US10005768, Compound 48 | tert-butyl 3-((2-(4-(6- ...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)NCc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)36-14-13-21(17-36)34-16-19-15-20(29(30,31)32)9-12-25(19)39-22-10-7-18(8-11-22)23-5-4-6-24(35-23)26(33)37/h4-12,15,21,34H,13-14,16-17H2,1-3H3,(H2,33,37)
PDB

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n/an/a 913n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401433
PNG
(US10005768, Compound 47 | tert-butyl (1-(2-(4-(6- ...)
Show SMILES CC(C)(C)OC(=O)NC1CCN(Cc2cc(ccc2Oc2ccc(cc2)-c2cccc(n2)C(N)=O)C(F)(F)F)C1
Show InChI InChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)34-21-13-14-36(17-21)16-19-15-20(29(30,31)32)9-12-25(19)39-22-10-7-18(8-11-22)23-5-4-6-24(35-23)26(33)37/h4-12,15,21H,13-14,16-17H2,1-3H3,(H2,33,37)(H,34,38)
PDB

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n/an/a 949n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401471
PNG
(6-(4-(4-fluorophenoxy)-3- (morpholinomethyl)phenyl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(CN2CCOCC2)c1
Show InChI InChI=1S/C23H22FN3O3/c24-18-5-7-19(8-6-18)30-22-9-4-16(20-2-1-3-21(26-20)23(25)28)14-17(22)15-27-10-12-29-13-11-27/h1-9,14H,10-13,15H2,(H2,25,28)
PDB

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n/an/a 961n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401452
PNG
((S)-1-(6-(4-(2-(((S)-3- hydroxypyrrolidin-1-yl)met...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CC[C@H](O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H25F3N2O4/c26-25(27,28)18-6-9-24(17(12-18)13-30-11-10-19(32)14-30)34-20-7-4-16(5-8-20)21-2-1-3-22(29-21)23(33)15-31/h1-9,12,19,23,31-33H,10-11,13-15H2/t19-,23+/m0/s1
PDB

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n/an/a 972n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401423
PNG
(6-(4-(2-(((2-(dimethylamino)- ethyl)(methyl)amino)...)
Show SMILES CN(C)CCN(C)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O2/c1-31(2)13-14-32(3)16-18-15-19(25(26,27)28)9-12-23(18)34-20-10-7-17(8-11-20)21-5-4-6-22(30-21)24(29)33/h4-12,15H,13-14,16H2,1-3H3,(H2,29,33)
PDB

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n/an/a 1.08E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401438
PNG
(6-(4-(2-(((2-hydroxyethyl)- (methyl)amino)methyl)-...)
Show SMILES CN(CCO)Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O3/c1-29(11-12-30)14-16-13-17(23(24,25)26)7-10-21(16)32-18-8-5-15(6-9-18)19-3-2-4-20(28-19)22(27)31/h2-10,13,30H,11-12,14H2,1H3,(H2,27,31)
PDB

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n/an/a 1.10E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401427
PNG
((S)-6-(4-(2-((2-(hydroxyl- methyl)pyrrolidin-1-yl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCC[C@H]2CO)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O3/c26-25(27,28)18-8-11-23(17(13-18)14-31-12-2-3-19(31)15-32)34-20-9-6-16(7-10-20)21-4-1-5-22(30-21)24(29)33/h1,4-11,13,19,32H,2-3,12,14-15H2,(H2,29,33)/t19-/m0/s1
PDB

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n/an/a 1.13E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401469
PNG
(6-(3-(ethoxymethyl)-4-(4- fluorophenoxy)phenyl) pi...)
Show SMILES CCOCc1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O
Show InChI InChI=1S/C21H19FN2O3/c1-2-26-13-15-12-14(18-4-3-5-19(24-18)21(23)25)6-11-20(15)27-17-9-7-16(22)8-10-17/h3-12H,2,13H2,1H3,(H2,23,25)
PDB

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n/an/a 1.13E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401430
PNG
((S)-6-(4-(2-((2-carbamoyl- pyrrolidin-1-yl)methyl)...)
Show SMILES NC(=O)[C@@H]1CCCN1Cc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c26-25(27,28)17-8-11-22(16(13-17)14-32-12-2-5-21(32)24(30)34)35-18-9-6-15(7-10-18)19-3-1-4-20(31-19)23(29)33/h1,3-4,6-11,13,21H,2,5,12,14H2,(H2,29,33)(H2,30,34)/t21-/m0/s1
PDB

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n/an/a 1.16E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401428
PNG
((R)-6-(4-(2-((2-(hydroxyl- methyl)pyrrolidin-1-yl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN2CCC[C@@H]2CO)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N3O3/c26-25(27,28)18-8-11-23(17(13-18)14-31-12-2-3-19(31)15-32)34-20-9-6-16(7-10-20)21-4-1-5-22(30-21)24(29)33/h1,4-11,13,19,32H,2-3,12,14-15H2,(H2,29,33)/t19-/m1/s1
PDB

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n/an/a 1.17E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401500
PNG
(2-(4-(6-carbamoylpyridin-2- yl)phenoxy)-5-(trifluo...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(O)=O)C(F)(F)F)cc1
Show InChI InChI=1S/C20H13F3N2O4/c21-20(22,23)12-6-9-17(14(10-12)19(27)28)29-13-7-4-11(5-8-13)15-2-1-3-16(25-15)18(24)26/h1-10H,(H2,24,26)(H,27,28)
PDB

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n/an/a 1.26E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401515
PNG
((S)-2-(4-(2- ((diethylamino)methyl)-4- (trifluorom...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(cc1)-c1nc(cc(n1)C(N)=O)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O4/c1-3-32(4-2)13-16-11-17(25(26,27)28)7-10-22(16)36-18-8-5-15(6-9-18)24-30-19(21(34)14-33)12-20(31-24)23(29)35/h5-12,21,33-34H,3-4,13-14H2,1-2H3,(H2,29,35)/t21-/m1/s1
PDB

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n/an/a 1.28E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401497
PNG
((1S)-1-(6-(4-(4-fluoro-2-(2,2,2- trifluoro-1-hydro...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2C(O)C(F)(F)F)cc1
Show InChI InChI=1S/C21H17F4NO4/c22-13-6-9-19(15(10-13)20(29)21(23,24)25)30-14-7-4-12(5-8-14)16-2-1-3-17(26-16)18(28)11-27/h1-10,18,20,27-29H,11H2/t18-,20?/m1/s1
PDB

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US Patent
n/an/a 1.29E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401475
PNG
(6-(4-(4-fluorophenoxy)-3- ((methyl(phenyl)amino)me...)
Show SMILES CN(Cc1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O)c1ccccc1
Show InChI InChI=1S/C26H22FN3O2/c1-30(21-6-3-2-4-7-21)17-19-16-18(23-8-5-9-24(29-23)26(28)31)10-15-25(19)32-22-13-11-20(27)12-14-22/h2-16H,17H2,1H3,(H2,28,31)
PDB

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n/an/a 1.30E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401482
PNG
(6-(4-(2-(N,N-diethylsulfamoyl)- 4-(trifluoromethyl...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O4S/c1-3-29(4-2)34(31,32)21-14-16(23(24,25)26)10-13-20(21)33-17-11-8-15(9-12-17)18-6-5-7-19(28-18)22(27)30/h5-14H,3-4H2,1-2H3,(H2,27,30)
PDB

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n/an/a 1.30E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401535
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)Nc2nccs2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H18F3N3O4S/c25-24(26,27)15-6-9-21(17(12-15)22(33)30-23-28-10-11-35-23)34-16-7-4-14(5-8-16)18-2-1-3-19(29-18)20(32)13-31/h1-12,20,31-32H,13H2,(H,28,30,33)/t20-/m1/s1
PDB

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n/an/a 1.32E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401468
PNG
(6-(3-((diethylamino)methyl)-4-(4- fluorophenoxy)ph...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O
Show InChI InChI=1S/C23H24FN3O2/c1-3-27(4-2)15-17-14-16(20-6-5-7-21(26-20)23(25)28)8-13-22(17)29-19-11-9-18(24)10-12-19/h5-14H,3-4,15H2,1-2H3,(H2,25,28)
PDB

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n/an/a 1.34E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401529
PNG
((S)-2-(4-(6-(1,2-dihydroxy- ethyl)pyridin-2-yl)phe...)
Show SMILES CCN(C)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O4/c1-3-29(2)23(32)18-13-16(24(25,26)27)9-12-22(18)33-17-10-7-15(8-11-17)19-5-4-6-20(28-19)21(31)14-30/h4-13,21,30-31H,3,14H2,1-2H3/t21-/m1/s1
PDB

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n/an/a 1.55E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401426
PNG
(6-(4-(2-(((2-hydroxyethyl)- amino)methyl)-4-(trifl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNCCO)C(F)(F)F)cc1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)16-6-9-20(15(12-16)13-27-10-11-29)31-17-7-4-14(5-8-17)18-2-1-3-19(28-18)21(26)30/h1-9,12,27,29H,10-11,13H2,(H2,26,30)
PDB

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n/an/a 1.68E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401424
PNG
(6-(4-(2-(((3-(dimethylamino)- propyl)amino)methyl)...)
Show SMILES CN(C)CCCNCc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O2/c1-32(2)14-4-13-30-16-18-15-19(25(26,27)28)9-12-23(18)34-20-10-7-17(8-11-20)21-5-3-6-22(31-21)24(29)33/h3,5-12,15,30H,4,13-14,16H2,1-2H3,(H2,29,33)
PDB

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n/an/a 1.69E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401420
PNG
(6-(4-(2-(((2-(2-oxoimidazolidin- 1-yl)ethyl)amino)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNCCN2CCNC2=O)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24F3N5O3/c26-25(27,28)18-6-9-22(17(14-18)15-30-10-12-33-13-11-31-24(33)35)36-19-7-4-16(5-8-19)20-2-1-3-21(32-20)23(29)34/h1-9,14,30H,10-13,15H2,(H2,29,34)(H,31,35)
PDB

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n/an/a 1.77E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401474
PNG
(6-(4-(4-fluorophenoxy)-3-(2H- tetrazol-5-yl)phenyl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(c1)-c1nn[nH]n1
Show InChI InChI=1S/C19H13FN6O2/c20-12-5-7-13(8-6-12)28-17-9-4-11(10-14(17)19-23-25-26-24-19)15-2-1-3-16(22-15)18(21)27/h1-10H,(H2,21,27)(H,23,24,25,26)
PDB

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n/an/a 1.83E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401445
PNG
(6-(4-(2-((3-aminopyrrolidin-1- yl)methyl)-4-(trifl...)
Show SMILES NC1CCN(Cc2cc(ccc2Oc2ccc(cc2)-c2cccc(n2)C(N)=O)C(F)(F)F)C1
Show InChI InChI=1S/C24H23F3N4O2/c25-24(26,27)17-6-9-22(16(12-17)13-31-11-10-18(28)14-31)33-19-7-4-15(5-8-19)20-2-1-3-21(30-20)23(29)32/h1-9,12,18H,10-11,13-14,28H2,(H2,29,32)
PDB

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n/an/a 1.85E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401486
PNG
(6-(4-(2-((thiazol-2- ylamino)methyl)-4- (trifluoro...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNc2nccs2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3N4O2S/c24-23(25,26)16-6-9-20(15(12-16)13-29-22-28-10-11-33-22)32-17-7-4-14(5-8-17)18-2-1-3-19(30-18)21(27)31/h1-12H,13H2,(H2,27,31)(H,28,29)
PDB

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n/an/a 2.01E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401446
PNG
(6-(4-(2-((pyrrolidin-3- ylamino)methyl)-4- (triflu...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNC2CCNC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H23F3N4O2/c25-24(26,27)17-6-9-22(16(12-17)13-30-18-10-11-29-14-18)33-19-7-4-15(5-8-19)20-2-1-3-21(31-20)23(28)32/h1-9,12,18,29-30H,10-11,13-14H2,(H2,28,32)
PDB

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n/an/a 2.04E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401449
PNG
(6-(4-(2-(2-amino-1-hydroxy- ethyl)-4-(trifluoromet...)
Show SMILES NCC(O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C21H18F3N3O3/c22-21(23,24)13-6-9-19(15(10-13)18(28)11-25)30-14-7-4-12(5-8-14)16-2-1-3-17(27-16)20(26)29/h1-10,18,28H,11,25H2,(H2,26,29)
PDB

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n/an/a 2.14E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401417
PNG
(6-(4-(2-(((2- (dimethylamino)ethyl)amino) methyl)-...)
Show SMILES CN(C)CCNCc1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2/c1-31(2)13-12-29-15-17-14-18(24(25,26)27)8-11-22(17)33-19-9-6-16(7-10-19)20-4-3-5-21(30-20)23(28)32/h3-11,14,29H,12-13,15H2,1-2H3,(H2,28,32)
PDB

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n/an/a 2.14E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401453
PNG
((R)-6-(4-(2-(1,2-dihydroxyethyl)- 4-(trifluorometh...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2[C@@H](O)CO)C(F)(F)F)cc1
Show InChI InChI=1S/C21H17F3N2O4/c22-21(23,24)13-6-9-19(15(10-13)18(28)11-27)30-14-7-4-12(5-8-14)16-2-1-3-17(26-16)20(25)29/h1-10,18,27-28H,11H2,(H2,25,29)/t18-/m0/s1
PDB

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n/an/a 2.45E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401432
PNG
((S)-6-(4-(2-(((2-oxopyrrolidin-3- yl)amino)methyl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CN[C@H]2CCNC2=O)C(F)(F)F)cc1
Show InChI InChI=1S/C24H21F3N4O3/c25-24(26,27)16-6-9-21(15(12-16)13-30-20-10-11-29-23(20)33)34-17-7-4-14(5-8-17)18-2-1-3-19(31-18)22(28)32/h1-9,12,20,30H,10-11,13H2,(H2,28,32)(H,29,33)/t20-/m0/s1
PDB

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n/an/a 2.58E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401498
PNG
(6-(4-(2-(2-oxo-2-(pyrrolidin-1- yl)acetyl)-4-(trif...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)C(=O)N2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N3O4/c26-25(27,28)16-8-11-21(18(14-16)22(32)24(34)31-12-1-2-13-31)35-17-9-6-15(7-10-17)19-4-3-5-20(30-19)23(29)33/h3-11,14H,1-2,12-13H2,(H2,29,33)
PDB

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n/an/a 2.71E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401456
PNG
(6-(4-(2-(2-amino-2-oxo-1- (piperidin-1-yl)ethyl)-4...)
Show SMILES NC(=O)C(N1CCCCC1)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C26H25F3N4O3/c27-26(28,29)17-9-12-22(19(15-17)23(25(31)35)33-13-2-1-3-14-33)36-18-10-7-16(8-11-18)20-5-4-6-21(32-20)24(30)34/h4-12,15,23H,1-3,13-14H2,(H2,30,34)(H2,31,35)
PDB

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n/an/a 2.72E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401501
PNG
(6-(4-(2-(pyrrolidine-1-carbonyl)- 4-(trifluorometh...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)N2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)16-8-11-21(18(14-16)23(32)30-12-1-2-13-30)33-17-9-6-15(7-10-17)19-4-3-5-20(29-19)22(28)31/h3-11,14H,1-2,12-13H2,(H2,28,31)
PDB

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n/an/a 2.85E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401418
PNG
(6-(4-(2-(((4-sulfamoylphenethyl)- amino)methyl)-4-...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2CNCCc2ccc(cc2)S(N)(=O)=O)C(F)(F)F)cc1
Show InChI InChI=1S/C28H25F3N4O4S/c29-28(30,31)21-8-13-26(20(16-21)17-34-15-14-18-4-11-23(12-5-18)40(33,37)38)39-22-9-6-19(7-10-22)24-2-1-3-25(35-24)27(32)36/h1-13,16,34H,14-15,17H2,(H2,32,36)(H2,33,37,38)
PDB

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n/an/a 3.05E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401495
PNG
(6-(4-(2-(amino(cyano)methyl)-4- (trifluoromethyl)p...)
Show SMILES NC(C#N)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4O2/c22-21(23,24)13-6-9-19(15(10-13)16(26)11-25)30-14-7-4-12(5-8-14)17-2-1-3-18(28-17)20(27)29/h1-10,16H,26H2,(H2,27,29)
PDB

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n/an/a 3.34E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401534
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)Nc2nncs2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3N4O4S/c24-23(25,26)14-6-9-20(16(10-14)21(33)29-22-30-27-12-35-22)34-15-7-4-13(5-8-15)17-2-1-3-18(28-17)19(32)11-31/h1-10,12,19,31-32H,11H2,(H,29,30,33)/t19-/m1/s1
PDB

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n/an/a 3.61E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401494
PNG
(US10005768, Compound 144 | methyl 6-(4-(2- (cyano(...)
Show SMILES COC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(O)C#N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H15F3N2O4/c1-30-21(29)18-4-2-3-17(27-18)13-5-8-15(9-6-13)31-20-10-7-14(22(23,24)25)11-16(20)19(28)12-26/h2-11,19,28H,1H3
PDB

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n/an/a 3.80E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401524
PNG
((S)-6-((1-amino-1-oxopropan-2- yl)amino)-2-(4-(2-(...)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccccc2-c2ccnn2C)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C24H23N7O3/c1-14(22(25)32)28-21-13-18(23(26)33)29-24(30-21)15-7-9-16(10-8-15)34-20-6-4-3-5-17(20)19-11-12-27-31(19)2/h3-14H,1-2H3,(H2,25,32)(H2,26,33)(H,28,29,30)/t14-/m0/s1
PDB

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n/an/a 4.23E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401470
PNG
(6-(4-(4-fluorophenoxy)-3- (pyrrolidin-1-ylmethyl)p...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(CN2CCCC2)c1
Show InChI InChI=1S/C23H22FN3O2/c24-18-7-9-19(10-8-18)29-22-11-6-16(14-17(22)15-27-12-1-2-13-27)20-4-3-5-21(26-20)23(25)28/h3-11,14H,1-2,12-13,15H2,(H2,25,28)
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n/an/a 4.24E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401457
PNG
(6-(4-(2-(2-amino-2-oxo-1- (propylamino)ethyl)-4- (...)
Show SMILES CCCNC(C(N)=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H23F3N4O3/c1-2-12-30-21(23(29)33)17-13-15(24(25,26)27)8-11-20(17)34-16-9-6-14(7-10-16)18-4-3-5-19(31-18)22(28)32/h3-11,13,21,30H,2,12H2,1H3,(H2,28,32)(H2,29,33)
PDB

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n/an/a 6.05E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401483
PNG
(6-(4-(2-(2-oxo-1,2-di(pyrrolidin- 1-yl)ethyl)-4- (...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(N2CCCC2)C(=O)N2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C29H29F3N4O3/c30-29(31,32)20-10-13-25(22(18-20)26(35-14-1-2-15-35)28(38)36-16-3-4-17-36)39-21-11-8-19(9-12-21)23-6-5-7-24(34-23)27(33)37/h5-13,18,26H,1-4,14-17H2,(H2,33,37)
PDB

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n/an/a 6.59E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401503
PNG
(6-(4-(2-(4-methylpiperazine-1- carbonyl)-4-(triflu...)
Show SMILES CN1CCN(CC1)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-31-11-13-32(14-12-31)24(34)19-15-17(25(26,27)28)7-10-22(19)35-18-8-5-16(6-9-18)20-3-2-4-21(30-20)23(29)33/h2-10,15H,11-14H2,1H3,(H2,29,33)
PDB

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n/an/a 7.95E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401532
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES CCN(CCN(C)C)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C27H30F3N3O4/c1-4-33(15-14-32(2)3)26(36)21-16-19(27(28,29)30)10-13-25(21)37-20-11-8-18(9-12-20)22-6-5-7-23(31-22)24(35)17-34/h5-13,16,24,34-35H,4,14-15,17H2,1-3H3/t24-/m1/s1
PDB

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n/an/a 7.97E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401517
PNG
(6-carbamoyl-2-(4-(2- (morpholinomethyl)-4- (triflu...)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(cc2CN2CCOCC2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C24H21F3N4O5/c25-24(26,27)16-3-6-20(15(11-16)13-31-7-9-35-10-8-31)36-17-4-1-14(2-5-17)22-29-18(21(28)32)12-19(30-22)23(33)34/h1-6,11-12H,7-10,13H2,(H2,28,32)(H,33,34)
PDB

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n/an/a 9.80E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401458
PNG
(6-(4-(2-(2-amino-1- (dimethylamino)-2-oxoethyl)-4-...)
Show SMILES CN(C)C(C(N)=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H21F3N4O3/c1-30(2)20(22(28)32)16-12-14(23(24,25)26)8-11-19(16)33-15-9-6-13(7-10-15)17-4-3-5-18(29-17)21(27)31/h3-12,20H,1-2H3,(H2,27,31)(H2,28,32)
PDB

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n/an/a 1.50E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401477
PNG
(6-(4-(4-fluorophenoxy)-3-((4- fluorophenoxy)methyl...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(COc2ccc(F)cc2)c1
Show InChI InChI=1S/C25H18F2N2O3/c26-18-5-9-20(10-6-18)31-15-17-14-16(22-2-1-3-23(29-22)25(28)30)4-13-24(17)32-21-11-7-19(27)8-12-21/h1-14H,15H2,(H2,28,30)
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401502
PNG
(6-(4-(2-((2-hydroxyethyl)- (methyl)carbamoyl)-4- (...)
Show SMILES CN(CCO)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O4/c1-29(11-12-30)22(32)17-13-15(23(24,25)26)7-10-20(17)33-16-8-5-14(6-9-16)18-3-2-4-19(28-18)21(27)31/h2-10,13,30H,11-12H2,1H3,(H2,27,31)
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401531
PNG
((S)-2-(4-(6-(1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES CCN(CCO)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O5/c1-2-30(12-13-31)24(34)19-14-17(25(26,27)28)8-11-23(19)35-18-9-6-16(7-10-18)20-4-3-5-21(29-20)22(33)15-32/h3-11,14,22,31-33H,2,12-13,15H2,1H3/t22-/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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401484
PNG
(6-(4-(2-(2-oxo-1-(3-oxopiperazin- 1-yl)-2-(pyrroli...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(N2CCNC(=O)C2)C(=O)N2CCCC2)C(F)(F)F)cc1
Show InChI InChI=1S/C29H28F3N5O4/c30-29(31,32)19-8-11-24(41-20-9-6-18(7-10-20)22-4-3-5-23(35-22)27(33)39)21(16-19)26(28(40)36-13-1-2-14-36)37-15-12-34-25(38)17-37/h3-11,16,26H,1-2,12-15,17H2,(H2,33,39)(H,34,38)
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401536
PNG
((S)-N-((1H-tetrazol-5-yl)methyl)- 2-(4-(6-(1,2-dih...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)NCc2nnn[nH]2)C(F)(F)F)cc1
Show InChI InChI=1/C23H19F3N6O4/c24-23(25,26)14-6-9-20(16(10-14)22(35)27-11-21-29-31-32-30-21)36-15-7-4-13(5-8-15)17-2-1-3-18(28-17)19(34)12-33/h1-10,19,33-34H,11-12H2,(H,27,35)(H,29,30,31,32)/t19-/s2
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401454
PNG
(6-(4-(2-(1-hydroxy-2-(3- oxopiperazin-1-yl)ethyl)-...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(O)CN2CCNC(=O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H23F3N4O4/c26-25(27,28)16-6-9-22(18(12-16)21(33)13-32-11-10-30-23(34)14-32)36-17-7-4-15(5-8-17)19-2-1-3-20(31-19)24(29)35/h1-9,12,21,33H,10-11,13-14H2,(H2,29,35)(H,30,34)
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401465
PNG
(6-(4-(4-fluorophenoxy)-3- (methyl(phenyl)amino)phe...)
Show SMILES CN(c1ccccc1)c1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O
Show InChI InChI=1S/C25H20FN3O2/c1-29(19-6-3-2-4-7-19)23-16-17(21-8-5-9-22(28-21)25(27)30)10-15-24(23)31-20-13-11-18(26)12-14-20/h2-16H,1H3,(H2,27,30)
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
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401522
PNG
((S)-2-(4-(2-(1-(azetidin-3-yl)-1H- pyrazol-5-yl)-4...)
Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1
Show InChI InChI=1S/C27H25ClN8O3/c28-16-3-6-23(19(11-16)22-8-10-32-36(22)17-13-30-14-17)39-18-4-1-15(2-5-18)26-34-21(25(29)37)12-24(35-26)33-20-7-9-31-27(20)38/h1-6,8,10-12,17,20,30H,7,9,13-14H2,(H2,29,37)(H,31,38)(H,33,34,35)/t20-/m0/s1
PDB

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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401530
PNG
((2-(4-(6-((S)-1,2- dihydroxyethyl)pyridin-2- yl)ph...)
Show SMILES OC[C@@H](O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)N2CC[C@H](O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H23F3N2O5/c26-25(27,28)16-6-9-23(19(12-16)24(34)30-11-10-17(32)13-30)35-18-7-4-15(5-8-18)20-2-1-3-21(29-20)22(33)14-31/h1-9,12,17,22,31-33H,10-11,13-14H2/t17-,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401521
PNG
((S)-6-(4-(2-(1-(azetidin-3-yl)-1H- pyrazol-5-yl)-4...)
Show SMILES NC(=O)c1cc(cc(n1)-c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1)[C@H](O)CO
Show InChI InChI=1S/C26H24ClN5O4/c27-17-3-6-25(20(11-17)23-7-8-30-32(23)18-12-29-13-18)36-19-4-1-15(2-5-19)21-9-16(24(34)14-33)10-22(31-21)26(28)35/h1-11,18,24,29,33-34H,12-14H2,(H2,28,35)/t24-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401467
PNG
(6-(3-((4-chloro-2- iodophenoxy)methyl)-4-(4- fluor...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(COc2ccc(Cl)cc2I)c1
Show InChI InChI=1S/C25H17ClFIN2O3/c26-17-5-11-24(20(28)13-17)32-14-16-12-15(21-2-1-3-22(30-21)25(29)31)4-10-23(16)33-19-8-6-18(27)7-9-19/h1-13H,14H2,(H2,29,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401409
PNG
(6-(4-(4-cyano-2-(6- hydroxypyridin-3- yl)phenoxy)p...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2-c2ccc(O)nc2)C#N)cc1
Show InChI InChI=1S/C24H16N4O3/c25-13-15-4-10-22(19(12-15)17-7-11-23(29)27-14-17)31-18-8-5-16(6-9-18)20-2-1-3-21(28-20)24(26)30/h1-12,14H,(H2,26,30)(H,27,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401496
PNG
((Z)-6-(4-(2-((2,4- dioxothiazolidin-5- ylidene)met...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2\C=C2/SC(=O)NC2=O)C(F)(F)F)cc1
Show InChI InChI=1S/C23H14F3N3O4S/c24-23(25,26)14-6-9-18(13(10-14)11-19-21(31)29-22(32)34-19)33-15-7-4-12(5-8-15)16-2-1-3-17(28-16)20(27)30/h1-11H,(H2,27,30)(H,29,31,32)/b19-11-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401516
PNG
(6-carbamoyl-2-(4-(2- ((diethylamino)methyl)-4- (tr...)
Show SMILES CCN(CC)Cc1cc(ccc1Oc1ccc(cc1)-c1nc(cc(n1)C(O)=O)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C24H23F3N4O4/c1-3-31(4-2)13-15-11-16(24(25,26)27)7-10-20(15)35-17-8-5-14(6-9-17)22-29-18(21(28)32)12-19(30-22)23(33)34/h5-12H,3-4,13H2,1-2H3,(H2,28,32)(H,33,34)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401527
PNG
(2-(4-(6-((S)-1,2- dihydroxyethyl)pyridin-2- yl)phe...)
Show SMILES OC[C@H](O)CNC(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O6/c25-24(26,27)15-6-9-22(18(10-15)23(34)28-11-16(32)12-30)35-17-7-4-14(5-8-17)19-2-1-3-20(29-19)21(33)13-31/h1-10,16,21,30-33H,11-13H2,(H,28,34)/t16-,21-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401444
PNG
(6-(4-((6-(pyrrolidin-1- ylmethyl)pyridin-2- yl)oxy...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2cccc(CN3CCCC3)n2)cc1
Show InChI InChI=1S/C22H22N4O2/c23-22(27)20-7-4-6-19(25-20)16-9-11-18(12-10-16)28-21-8-3-5-17(24-21)15-26-13-1-2-14-26/h3-12H,1-2,13-15H2,(H2,23,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401462
PNG
(6-(3-cyano-4-(4-fluorophenoxy- phenyl)picolinamide...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(c1)C#N
Show InChI InChI=1S/C19H12FN3O2/c20-14-5-7-15(8-6-14)25-18-9-4-12(10-13(18)11-21)16-2-1-3-17(23-16)19(22)24/h1-10H,(H2,22,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401463
PNG
(6-(4-(4-fluorophenoxy)-3- (trifluoromethyl)phenyl)...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H12F4N2O2/c20-12-5-7-13(8-6-12)27-17-9-4-11(10-14(17)19(21,22)23)15-2-1-3-16(25-15)18(24)26/h1-10H,(H2,24,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401466
PNG
(4-((5-(6-carbamoylpyridin-2-yl)- 2-(4-fluorophenox...)
Show SMILES CN(Cc1cc(ccc1Oc1ccc(F)cc1)-c1cccc(n1)C(N)=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C27H22FN3O4/c1-31(21-10-5-17(6-11-21)27(33)34)16-19-15-18(23-3-2-4-24(30-23)26(29)32)7-14-25(19)35-22-12-8-20(28)9-13-22/h2-15H,16H2,1H3,(H2,29,32)(H,33,34)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401506
PNG
(6-(4-(2-(3-oxopiperazine-1- carbonyl)-4-(trifluoro...)
Show SMILES NC(=O)c1cccc(n1)-c1ccc(Oc2ccc(cc2C(=O)N2CCNC(=O)C2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H19F3N4O4/c25-24(26,27)15-6-9-20(17(12-15)23(34)31-11-10-29-21(32)13-31)35-16-7-4-14(5-8-16)18-2-1-3-19(30-18)22(28)33/h1-9,12H,10-11,13H2,(H2,28,33)(H,29,32)
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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401504
PNG
(6-(4-(2-(methylcarbamoyl)-4- (trifluoromethyl)phen...)
Show SMILES CNC(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-26-20(29)15-11-13(21(22,23)24)7-10-18(15)30-14-8-5-12(6-9-14)16-3-2-4-17(27-16)19(25)28/h2-11H,1H3,(H2,25,28)(H,26,29)
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Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401533
PNG
(1-(2-(4-(6-((S)-1,2- dihydroxyethyl)pyridin-2- yl)...)
Show SMILES NC(=O)C1CCCN(C1)C(=O)c1cc(ccc1Oc1ccc(cc1)-c1cccc(n1)[C@H](O)CO)C(F)(F)F
Show InChI InChI=1S/C27H26F3N3O5/c28-27(29,30)18-8-11-24(20(13-18)26(37)33-12-2-3-17(14-33)25(31)36)38-19-9-6-16(7-10-19)21-4-1-5-22(32-21)23(35)15-34/h1,4-11,13,17,23,34-35H,2-3,12,14-15H2,(H2,31,36)/t17?,23-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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


(Homo sapiens (Human))
BDBM401524
PNG
((S)-6-((1-amino-1-oxopropan-2- yl)amino)-2-(4-(2-(...)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccccc2-c2ccnn2C)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C24H23N7O3/c1-14(22(25)32)28-21-13-18(23(26)33)29-24(30-21)15-7-9-16(10-8-15)34-20-6-4-3-5-17(20)19-11-12-27-31(19)2/h3-14H,1-2H3,(H2,25,32)(H2,26,33)(H,28,29,30)/t14-/m0/s1
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n/an/a 1.02E+6n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...


US Patent US10005768 (2018)

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