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Patent code US9745287

Compile Data Set for Download or QSAR
Found 36 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336803
PNG
((S)-2-(4-(4-chloro-2-fluoro- phenoxy)phenyl)-6-(((...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1
Show InChI InChI=1S/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31)
PDB

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41n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336823
PNG
(6-(((2S,3R)-2-carbamoyl-3- hydroxypyrrolidin-1-yl)...)
Show SMILES NC(=O)[C@@H]1[C@H](O)CCN1Cc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C24H22F3N5O4/c25-24(26,27)14-3-7-17(8-4-14)36-16-5-1-13(2-6-16)23-30-15(11-18(31-23)21(28)34)12-32-10-9-19(33)20(32)22(29)35/h1-8,11,19-20,33H,9-10,12H2,(H2,28,34)(H2,29,35)/t19-,20+/m1/s1
PDB

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



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336819
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32)
PDB

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59n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336814
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32)
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80n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336815
PNG
(6-((((R)-2-oxopyrrolidin-3- yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CN[C@@H]2CCNC2=O)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1,3-4,7-8,11,16,18,29H,2,5-6,9-10,12H2,(H2,27,32)(H,28,33)/t16?,18-/m1/s1
PDB

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



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336808
PNG
((S)-6-(((1-amino-3-hydroxy-1- oxopropan-2-yl)amino...)
Show SMILES NC(=O)[C@H](CO)NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C22H20F3N5O4/c23-22(24,25)13-3-7-16(8-4-13)34-15-5-1-12(2-6-15)21-29-14(9-17(30-21)19(26)32)10-28-18(11-31)20(27)33/h1-9,18,28,31H,10-11H2,(H2,26,32)(H2,27,33)/t18-/m0/s1
PDB

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145n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336811
PNG
(6-((((S)-1-amino-1-oxopropan- 2-yl)amino)methyl)-2...)
Show SMILES C[C@H](NCc1cc(nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F)C(N)=O)C(N)=O
Show InChI InChI=1S/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/m0/s1
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175n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336807
PNG
((S)-6-(((1-amino-3-methyl-1- oxobutan-2-yl)amino)m...)
Show SMILES CC(C)[C@H](NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C24H24F3N5O3/c1-13(2)20(22(29)34)30-12-16-11-19(21(28)33)32-23(31-16)14-3-7-17(8-4-14)35-18-9-5-15(6-10-18)24(25,26)27/h3-11,13,20,30H,12H2,1-2H3,(H2,28,33)(H2,29,34)/t20-/m0/s1
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220n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336809
PNG
(6-(((2S, 4R)-2-carbamoyl-4- hydroxypyrrolidin-1-yl...)
Show SMILES NC(=O)c1cc(CN2C[C@H](O)C[C@H]2NC=O)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N5O4/c25-24(26,27)15-3-7-19(8-4-15)36-18-5-1-14(2-6-18)23-30-16(9-20(31-23)22(28)35)11-32-12-17(34)10-21(32)29-13-33/h1-9,13,17,21,34H,10-12H2,(H2,28,35)(H,29,33)/t17-,21+/m1/s1
PDB

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342n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336813
PNG
(6-((((S)-1-amino-3-hydroxy-1- oxopropan-2-yl)amino...)
Show SMILES NC(=O)[C@H](CO)NCc1cc(nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C22H24F3N5O4/c23-22(24,25)13-3-7-16(8-4-13)34-15-5-1-12(2-6-15)21-29-14(9-17(30-21)19(26)32)10-28-18(11-31)20(27)33/h1,3-4,7-9,15,18,28,31H,2,5-6,10-11H2,(H2,26,32)(H2,27,33)/t15?,18-/m0/s1
PDB

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524n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336810
PNG
((S)-6-(((2-oxopyrrolidin-3- yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CN[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H19F3N6O3/c23-22(24,25)13-3-6-18(29-10-13)34-15-4-1-12(2-5-15)20-30-14(9-17(31-20)19(26)32)11-28-16-7-8-27-21(16)33/h1-6,9-10,16,28H,7-8,11H2,(H2,26,32)(H,27,33)/t16-/m0/s1
PDB

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662n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336817
PNG
((S)-4-((6-(1,2-dihydroxyethyl)- 2-(4-(4-(trifluoro...)
Show SMILES OC[C@@H](O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H23F3N4O5/c25-24(26,27)36-19-7-5-18(6-8-19)35-17-3-1-15(2-4-17)23-29-16(11-20(30-23)21(33)14-32)12-31-10-9-28-22(34)13-31/h1-8,11,21,32-33H,9-10,12-14H2,(H,28,34)/t21-/m1/s1
PDB

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875n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336744
PNG
((S)-2-(4-((5-cyclopropylpyridin- 2-yl)oxy)phenyl)-...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C2CC2)cc1
Show InChI InChI=1S/C24H24N6O3/c25-22(31)20-11-17(13-27-19-9-10-26-24(19)32)29-23(30-20)15-3-6-18(7-4-15)33-21-8-5-16(12-28-21)14-1-2-14/h3-8,11-12,14,19,27H,1-2,9-10,13H2,(H2,25,31)(H,26,32)
PDB

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1.41E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336816
PNG
((S)-3-(((6-((S)-1,2- dihydroxyethyl)-2-(4-(4- (tri...)
Show SMILES OC[C@@H](O)c1cc(CN[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H23F3N4O5/c25-24(26,27)36-18-7-5-17(6-8-18)35-16-3-1-14(2-4-16)22-30-15(11-20(31-22)21(33)13-32)12-29-19-9-10-28-23(19)34/h1-8,11,19,21,29,32-33H,9-10,12-13H2,(H,28,34)/t19-,21+/m0/s1
PDB

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2.68E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336806
PNG
((S)-6-(((1-amino-1-oxopropan- 2-yl)amino)methyl)-2...)
Show SMILES C[C@H](NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C22H20F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2-10,12,28H,11H2,1H3,(H2,26,31)(H2,27,32)/t12-/m0/s1
PDB

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n/an/a 42n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336803
PNG
((S)-2-(4-(4-chloro-2-fluoro- phenoxy)phenyl)-6-(((...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1
Show InChI InChI=1S/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31)
PDB

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n/an/a 65n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336819
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32)
PDB

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n/an/a 70n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336814
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32)
PDB

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n/an/a 72n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336804
PNG
((S)-6-((2-carbamoylpyrrolidin- 1-yl)methyl)-2-(4-(...)
Show SMILES NC(=O)[C@@H]1CCCN1Cc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C24H22F3N5O3/c25-24(26,27)15-5-9-18(10-6-15)35-17-7-3-14(4-8-17)23-30-16(12-19(31-23)21(28)33)13-32-11-1-2-20(32)22(29)34/h3-10,12,20H,1-2,11,13H2,(H2,28,33)(H2,29,34)/t20-/m0/s1
PDB

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n/an/a 85n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336823
PNG
(6-(((2S,3R)-2-carbamoyl-3- hydroxypyrrolidin-1-yl)...)
Show SMILES NC(=O)[C@@H]1[C@H](O)CCN1Cc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C24H22F3N5O4/c25-24(26,27)14-3-7-17(8-4-14)36-16-5-1-13(2-6-16)23-30-15(11-18(31-23)21(28)34)12-32-10-9-19(33)20(32)22(29)35/h1-8,11,19-20,33H,9-10,12H2,(H2,28,34)(H2,29,35)/t19-,20+/m1/s1
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n/an/a 94n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336808
PNG
((S)-6-(((1-amino-3-hydroxy-1- oxopropan-2-yl)amino...)
Show SMILES NC(=O)[C@H](CO)NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C22H20F3N5O4/c23-22(24,25)13-3-7-16(8-4-13)34-15-5-1-12(2-6-15)21-29-14(9-17(30-21)19(26)32)10-28-18(11-31)20(27)33/h1-9,18,28,31H,10-11H2,(H2,26,32)(H2,27,33)/t18-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336807
PNG
((S)-6-(((1-amino-3-methyl-1- oxobutan-2-yl)amino)m...)
Show SMILES CC(C)[C@H](NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C24H24F3N5O3/c1-13(2)20(22(29)34)30-12-16-11-19(21(28)33)32-23(31-16)14-3-7-17(8-4-14)35-18-9-5-15(6-10-18)24(25,26)27/h3-11,13,20,30H,12H2,1-2H3,(H2,28,33)(H2,29,34)/t20-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336822
PNG
(6-((3,5-dioxopiperazin-1- yl)methyl)-2-(4-(4-(trif...)
Show SMILES NC(=O)c1cc(CN2CC(=O)NC(=O)C2)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H18F3N5O4/c24-23(25,26)14-3-7-17(8-4-14)35-16-5-1-13(2-6-16)22-28-15(9-18(29-22)21(27)34)10-31-11-19(32)30-20(33)12-31/h1-9H,10-12H2,(H2,27,34)(H,30,32,33)
PDB

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n/an/a 205n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336812
PNG
(6-(hydroxymethyl)-2-(4-(4- (trifluoromethyl)phenox...)
Show SMILES NC(=O)c1cc(CO)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O3/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-24-13(10-26)9-16(25-18)17(23)27/h1,3-4,7-9,14,26H,2,5-6,10H2,(H2,23,27)
PDB

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n/an/a 242n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336805
PNG
((S)-6-(((2-oxopyrrolidin- 3-yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1-8,11,18,29H,9-10,12H2,(H2,27,32)(H,28,33)
PDB

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n/an/a 439n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336815
PNG
(6-((((R)-2-oxopyrrolidin-3- yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CN[C@@H]2CCNC2=O)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1,3-4,7-8,11,16,18,29H,2,5-6,9-10,12H2,(H2,27,32)(H,28,33)/t16?,18-/m1/s1
PDB

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n/an/a 544n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336811
PNG
(6-((((S)-1-amino-1-oxopropan- 2-yl)amino)methyl)-2...)
Show SMILES C[C@H](NCc1cc(nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F)C(N)=O)C(N)=O
Show InChI InChI=1S/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/m0/s1
PDB

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n/an/a 557n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336809
PNG
(6-(((2S, 4R)-2-carbamoyl-4- hydroxypyrrolidin-1-yl...)
Show SMILES NC(=O)c1cc(CN2C[C@H](O)C[C@H]2NC=O)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N5O4/c25-24(26,27)15-3-7-19(8-4-15)36-18-5-1-14(2-6-18)23-30-16(9-20(31-23)22(28)35)11-32-12-17(34)10-21(32)29-13-33/h1-9,13,17,21,34H,10-12H2,(H2,28,35)(H,29,33)/t17-,21+/m1/s1
PDB

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n/an/a 583n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336821
PNG
(6-((2,2-dimethyl-3- oxopiperazin-1-yl)methyl)-2-(4...)
Show SMILES CC1(C)N(Cc2cc(nc(n2)-c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)C(N)=O)CCNC1=O
Show InChI InChI=1S/C25H24F3N5O3/c1-24(2)23(35)30-11-12-33(24)14-17-13-20(21(29)34)32-22(31-17)15-3-7-18(8-4-15)36-19-9-5-16(6-10-19)25(26,27)28/h3-10,13H,11-12,14H2,1-2H3,(H2,29,34)(H,30,35)
PDB

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n/an/a 627n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336817
PNG
((S)-4-((6-(1,2-dihydroxyethyl)- 2-(4-(4-(trifluoro...)
Show SMILES OC[C@@H](O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H23F3N4O5/c25-24(26,27)36-19-7-5-18(6-8-19)35-17-3-1-15(2-4-17)23-29-16(11-20(30-23)21(33)14-32)12-31-10-9-28-22(34)13-31/h1-8,11,21,32-33H,9-10,12-14H2,(H,28,34)/t21-/m1/s1
PDB

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n/an/a 1.19E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336813
PNG
(6-((((S)-1-amino-3-hydroxy-1- oxopropan-2-yl)amino...)
Show SMILES NC(=O)[C@H](CO)NCc1cc(nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C22H24F3N5O4/c23-22(24,25)13-3-7-16(8-4-13)34-15-5-1-12(2-6-15)21-29-14(9-17(30-21)19(26)32)10-28-18(11-31)20(27)33/h1,3-4,7-9,15,18,28,31H,2,5-6,10-11H2,(H2,26,32)(H2,27,33)/t15?,18-/m0/s1
PDB

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n/an/a 1.47E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336816
PNG
((S)-3-(((6-((S)-1,2- dihydroxyethyl)-2-(4-(4- (tri...)
Show SMILES OC[C@@H](O)c1cc(CN[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H23F3N4O5/c25-24(26,27)36-18-7-5-17(6-8-18)35-16-3-1-14(2-4-16)22-30-15(11-20(31-22)21(33)13-32)12-29-19-9-10-28-23(19)34/h1-8,11,19,21,29,32-33H,9-10,12-13H2,(H,28,34)/t19-,21+/m0/s1
PDB

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n/an/a 1.56E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336810
PNG
((S)-6-(((2-oxopyrrolidin-3- yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CN[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H19F3N6O3/c23-22(24,25)13-3-6-18(29-10-13)34-15-4-1-12(2-5-15)20-30-14(9-17(31-20)19(26)32)11-28-16-7-8-27-21(16)33/h1-6,9-10,16,28H,7-8,11H2,(H2,26,32)(H,27,33)/t16-/m0/s1
PDB

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n/an/a 1.75E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336818
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-((5-(triflu...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H19F3N6O3/c23-22(24,25)14-3-6-19(28-10-14)34-16-4-1-13(2-5-16)21-29-15(9-17(30-21)20(26)33)11-31-8-7-27-18(32)12-31/h1-6,9-10H,7-8,11-12H2,(H2,26,33)(H,27,32)
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
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336744
PNG
((S)-2-(4-((5-cyclopropylpyridin- 2-yl)oxy)phenyl)-...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C2CC2)cc1
Show InChI InChI=1S/C24H24N6O3/c25-22(31)20-11-17(13-27-19-9-10-26-24(19)32)29-23(30-20)15-3-6-18(7-4-15)33-21-8-5-16(12-28-21)14-1-2-14/h3-8,11-12,14,19,27H,1-2,9-10,13H2,(H2,25,31)(H,26,32)
PDB

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n/an/a 3.39E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Assay Buffer: 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...


US Patent US9745287 (2017)

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


(Homo sapiens (Human))
BDBM336820
PNG
(6-((2,2-dimethyl-3- oxopiperazin-1-yl)methyl)-2-(4...)
Show SMILES CC1(C)N(Cc2cc(nc(n2)-c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)C(N)=O)CCNC1=O
Show InChI InChI=1S/C24H23F3N6O3/c1-23(2)22(35)29-9-10-33(23)13-16-11-18(20(28)34)32-21(31-16)14-3-6-17(7-4-14)36-19-8-5-15(12-30-19)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3,(H2,28,34)(H,29,35)
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
Assay Buffer: 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...


US Patent US9745287 (2017)

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