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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 9253   
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))
BDBM453207
PNG
(1-(5-fluoro-2-methoxy-4-(4,4,4-trifluoro-3,3- dime...)
Show SMILES COc1cc(C#CC(C)(C)C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.26,;1.18,-2.03,;2.52,-1.26,;2.52,.28,;3.85,1.05,;3.85,2.59,;3.85,4.13,;3.85,5.67,;3.08,7.01,;2.31,5.67,;5.19,6.44,;6.52,5.67,;5.19,7.98,;6.52,7.21,;5.19,.28,;6.52,1.05,;5.19,-1.26,;3.85,-2.03,;3.85,-3.57,;2.52,-4.34,;1.18,-3.57,;-.15,-4.34,;-.15,-5.88,;1.18,-6.65,;2.52,-5.88,;3.85,-6.65,;5.19,-5.88,;5.19,-4.34,;6.52,-3.57,;-1.48,-6.65,;-2.25,-5.31,;-.71,-7.98,;-2.82,-7.42,;-4.15,-6.65,;-5.61,-7.12,;-6.52,-5.88,;-5.61,-4.63,;-4.15,-5.11,)|
Show InChI InChI=1S/C25H19F4N3O5S/c1-24(2,25(27,28)29)10-8-15-13-21(36-3)20(14-18(15)26)32-19-6-5-17(12-16(19)4-7-23(32)33)38(34,35)31-22-9-11-37-30-22/h4-7,9,11-14H,1-3H3,(H,30,31)
PDB

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n/an/a 1.20n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453206
PNG
(1-(4-((4,4-difluorocyclohexyl)ethynyl)-5-fluoro-2-...)
Show SMILES COc1cc(C#CC2CCC(F)(F)CC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-2.31,;1.18,-3.08,;2.52,-2.31,;2.52,-.77,;3.85,,;3.85,1.54,;3.85,3.08,;3.85,4.62,;5.19,5.39,;5.19,6.93,;3.85,7.7,;4.62,9.03,;3.08,9.03,;2.52,6.93,;2.52,5.39,;5.19,-.77,;6.52,,;5.19,-2.31,;3.85,-3.08,;3.85,-4.62,;2.52,-5.39,;1.18,-4.62,;-.15,-5.39,;-.15,-6.93,;1.18,-7.7,;2.52,-6.93,;3.85,-7.7,;5.19,-6.93,;5.19,-5.39,;6.52,-4.62,;-1.48,-7.7,;-2.25,-6.37,;-.71,-9.03,;-2.82,-8.47,;-4.15,-7.7,;-5.61,-8.18,;-6.52,-6.93,;-5.61,-5.68,;-4.15,-6.16,)|
Show InChI InChI=1S/C27H22F3N3O5S/c1-37-24-15-18(3-2-17-8-11-27(29,30)12-9-17)21(28)16-23(24)33-22-6-5-20(14-19(22)4-7-26(33)34)39(35,36)32-25-10-13-38-31-25/h4-7,10,13-17H,8-9,11-12H2,1H3,(H,31,32)
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n/an/a 3.30n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217959
PNG
(US10729684, Example 10 | US9212182, 643)
Show SMILES COc1cc(C#CC2CCCC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(6.67,-5.39,;5.33,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;2.67,-9.24,;2.67,-10.78,;2.67,-12.32,;3.91,-13.23,;3.44,-14.69,;1.9,-14.69,;1.42,-13.23,;1.33,-6.93,;,-7.7,;1.33,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,)|
Show InChI InChI=1S/C26H22FN3O5S/c1-34-24-15-18(7-6-17-4-2-3-5-17)21(27)16-23(24)30-22-10-9-20(14-19(22)8-11-26(30)31)36(32,33)29-25-12-13-35-28-25/h8-17H,2-5H2,1H3,(H,28,29)
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n/an/a 4.53n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453211
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2- (trifluoromet...)
Show SMILES COc1cc(C#C[C@@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:7.6,9.10,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;4.62,6.34,;3.08,6.34,;1.75,7.11,;.41,6.34,;1.75,8.65,;.41,7.88,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)/t14-,18+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453210
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2- (trifluoromet...)
Show SMILES COc1cc(C#C[C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:9.10,wD:7.6,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;4.62,6.34,;3.08,6.34,;1.75,7.11,;.41,6.34,;1.75,8.65,;.41,7.88,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)/t14-,18-/m0/s1
PDB

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n/an/a 6.80n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453209
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2-(trifluorometh...)
Show SMILES COc1cc(C#CC2CC2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-1.92,-14.18,;-1.92,-12.64,;-.58,-11.87,;.75,-12.64,;2.09,-11.87,;3.42,-12.64,;4.75,-13.41,;6.09,-14.18,;6.86,-15.51,;5.32,-15.58,;4.01,-16.4,;2.71,-17.21,;3.2,-15.09,;4.83,-17.7,;2.09,-10.33,;3.42,-9.56,;.75,-9.56,;-.58,-10.33,;-1.92,-9.56,;-1.92,-8.02,;-.58,-7.25,;-.58,-5.71,;-1.92,-4.94,;-3.25,-5.71,;-3.25,-7.25,;-4.58,-8.02,;-4.58,-9.56,;-3.25,-10.33,;-3.25,-11.87,;-1.92,-3.4,;-1.92,-1.86,;-3.46,-3.4,;-.38,-3.4,;.39,-2.06,;1.93,-2.06,;2.41,-.6,;1.16,.3,;-.08,-.6,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)
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n/an/a 7n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453208
PNG
(1-(4-(cyclopentylethynyl)-2-methoxyphenyl)-N-3- is...)
Show SMILES COc1cc(ccc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)C#CC1CCCC1 |(-.15,-1.29,;1.18,-2.06,;2.52,-1.29,;2.52,.25,;3.85,1.02,;5.19,.25,;5.19,-1.29,;3.85,-2.06,;3.85,-3.6,;2.52,-4.37,;1.18,-3.6,;-.15,-4.37,;-.15,-5.91,;1.18,-6.68,;2.52,-5.91,;3.85,-6.68,;5.19,-5.91,;5.19,-4.37,;6.52,-3.6,;-1.48,-6.68,;-2.25,-5.34,;-.71,-8.01,;-2.82,-7.45,;-4.15,-6.68,;-5.61,-7.15,;-6.52,-5.91,;-5.61,-4.66,;-4.15,-5.14,;3.85,2.56,;3.85,4.1,;3.85,5.64,;5.1,6.55,;4.62,8.01,;3.08,8.01,;2.61,6.55,)|
Show InChI InChI=1S/C26H23N3O5S/c1-33-24-16-19(7-6-18-4-2-3-5-18)8-11-23(24)29-22-12-10-21(17-20(22)9-13-26(29)30)35(31,32)28-25-14-15-34-27-25/h8-18H,2-5H2,1H3,(H,27,28)
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n/an/a 7.5n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453214
PNG
(1-(5-chloro-4-(cyclopentylethynyl)-2- methoxypheny...)
Show SMILES COc1cc(C#C[C@@H]2CCCC(F)(F)C2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:7.6,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;5.19,5.77,;5.19,7.31,;3.85,8.08,;2.52,7.31,;.98,7.31,;1.75,8.65,;2.52,5.77,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C27H22F3N3O5S/c1-37-24-14-18(5-4-17-3-2-11-27(29,30)16-17)21(28)15-23(24)33-22-8-7-20(13-19(22)6-9-26(33)34)39(35,36)32-25-10-12-38-31-25/h6-10,12-15,17H,2-3,11,16H2,1H3,(H,31,32)/t17-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453212
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2R)-2- (trifluoromet...)
Show SMILES COc1cc(C#CC2(CC2)C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.26,;1.18,-2.03,;2.52,-1.26,;2.52,.28,;3.85,1.05,;3.85,2.59,;3.85,4.13,;3.85,5.67,;2.31,5.67,;3.08,7.01,;5.19,6.44,;6.52,5.67,;5.19,7.98,;6.52,7.21,;5.19,.28,;6.52,1.05,;5.19,-1.26,;3.85,-2.03,;3.85,-3.57,;2.52,-4.34,;1.18,-3.57,;-.15,-4.34,;-.15,-5.88,;1.18,-6.65,;2.52,-5.88,;3.85,-6.65,;5.19,-5.88,;5.19,-4.34,;6.52,-3.57,;-1.48,-6.65,;-2.25,-5.31,;-.71,-7.98,;-2.82,-7.42,;-4.15,-6.65,;-5.61,-7.12,;-6.52,-5.88,;-5.61,-4.63,;-4.15,-5.11,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-21-13-15(6-8-24(9-10-24)25(27,28)29)18(26)14-20(21)32-19-4-3-17(12-16(19)2-5-23(32)33)38(34,35)31-22-7-11-37-30-22/h2-5,7,11-14H,9-10H2,1H3,(H,30,31)
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n/an/a 8n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217977
PNG
(US10729684, Example 9 | US9212182, 645)
Show SMILES COc1cc(C#CC2CCCC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1cccnn1 |(6.67,-5.39,;5.33,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;2.67,-9.24,;2.67,-10.78,;2.67,-12.32,;3.91,-13.23,;3.44,-14.69,;1.9,-14.69,;1.42,-13.23,;1.33,-6.93,;,-7.7,;1.33,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.33,3.08,;-5.33,4.62,;-4,5.39,;-2.67,4.62,;-2.67,3.08,)|
Show InChI InChI=1S/C27H23FN4O4S/c1-36-25-16-19(9-8-18-5-2-3-6-18)22(28)17-24(25)32-23-12-11-21(15-20(23)10-13-27(32)33)37(34,35)31-26-7-4-14-29-30-26/h4,7,10-18H,2-3,5-6H2,1H3,(H,30,31)
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n/an/a 8.95n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453215
PNG
(1-(4-(((1R)-3,3-difluorocyclohexyl)ethynyl)-5-fluo...)
Show SMILES COc1cc(C#CC2(CCCC2)OCC(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-1.48,-1.29,;-.15,-2.06,;1.18,-1.29,;1.18,.25,;2.52,1.02,;2.52,2.56,;2.52,4.1,;2.52,5.64,;2.99,7.11,;1.75,8.01,;.5,7.11,;.98,5.64,;3.85,4.87,;5.19,5.64,;6.52,4.87,;7.85,5.64,;6.52,3.33,;7.85,4.1,;3.85,.25,;5.19,1.02,;3.85,-1.29,;2.52,-2.06,;2.52,-3.6,;1.18,-4.37,;-.15,-3.6,;-1.48,-4.37,;-1.48,-5.91,;-.15,-6.68,;1.18,-5.91,;2.52,-6.68,;3.85,-5.91,;3.85,-4.37,;5.19,-3.6,;-2.82,-6.68,;-3.59,-5.34,;-2.05,-8.01,;-4.15,-7.45,;-5.48,-6.68,;-6.95,-7.15,;-7.85,-5.91,;-6.95,-4.66,;-5.48,-5.14,)|
Show InChI InChI=1S/C28H23F4N3O6S/c1-39-24-15-18(8-12-27(10-2-3-11-27)40-17-28(30,31)32)21(29)16-23(24)35-22-6-5-20(14-19(22)4-7-26(35)36)42(37,38)34-25-9-13-41-33-25/h4-7,9,13-16H,2-3,10-11,17H2,1H3,(H,33,34)
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n/an/a 9.73n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453213
PNG
(1-(5-fluoro-2-methoxy-4-((1- (trifluoromethyl)cycl...)
Show SMILES COc1cc(C#CC2CCCC2)c(Cl)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.29,;1.18,-2.06,;2.52,-1.29,;2.52,.25,;3.85,1.02,;3.85,2.56,;3.85,4.1,;3.85,5.64,;5.1,6.55,;4.62,8.01,;3.08,8.01,;2.61,6.55,;5.19,.25,;6.52,1.02,;5.19,-1.29,;3.85,-2.06,;3.85,-3.6,;2.52,-4.37,;1.18,-3.6,;-.15,-4.37,;-.15,-5.91,;1.18,-6.68,;2.52,-5.91,;3.85,-6.68,;5.19,-5.91,;5.19,-4.37,;6.52,-3.6,;-1.48,-6.68,;-2.25,-5.34,;-.71,-8.01,;-2.82,-7.45,;-4.15,-6.68,;-5.61,-7.15,;-6.52,-5.91,;-5.61,-4.66,;-4.15,-5.14,)|
Show InChI InChI=1S/C26H22ClN3O5S/c1-34-24-15-18(7-6-17-4-2-3-5-17)21(27)16-23(24)30-22-10-9-20(14-19(22)8-11-26(30)31)36(32,33)29-25-12-13-35-28-25/h8-17H,2-5H2,1H3,(H,28,29)
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n/an/a 10n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated ele...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217959
PNG
(US10729684, Example 10 | US9212182, 643)
Show SMILES COc1cc(C#CC2CCCC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(6.67,-5.39,;5.33,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;2.67,-9.24,;2.67,-10.78,;2.67,-12.32,;3.91,-13.23,;3.44,-14.69,;1.9,-14.69,;1.42,-13.23,;1.33,-6.93,;,-7.7,;1.33,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,)|
Show InChI InChI=1S/C26H22FN3O5S/c1-34-24-15-18(7-6-17-4-2-3-5-17)21(27)16-23(24)30-22-10-9-20(14-19(22)8-11-26(30)31)36(32,33)29-25-12-13-35-28-25/h8-17H,2-5H2,1H3,(H,28,29)
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n/an/a 17.3n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453213
PNG
(1-(5-fluoro-2-methoxy-4-((1- (trifluoromethyl)cycl...)
Show SMILES COc1cc(C#CC2CCCC2)c(Cl)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.29,;1.18,-2.06,;2.52,-1.29,;2.52,.25,;3.85,1.02,;3.85,2.56,;3.85,4.1,;3.85,5.64,;5.1,6.55,;4.62,8.01,;3.08,8.01,;2.61,6.55,;5.19,.25,;6.52,1.02,;5.19,-1.29,;3.85,-2.06,;3.85,-3.6,;2.52,-4.37,;1.18,-3.6,;-.15,-4.37,;-.15,-5.91,;1.18,-6.68,;2.52,-5.91,;3.85,-6.68,;5.19,-5.91,;5.19,-4.37,;6.52,-3.6,;-1.48,-6.68,;-2.25,-5.34,;-.71,-8.01,;-2.82,-7.45,;-4.15,-6.68,;-5.61,-7.15,;-6.52,-5.91,;-5.61,-4.66,;-4.15,-5.14,)|
Show InChI InChI=1S/C26H22ClN3O5S/c1-34-24-15-18(7-6-17-4-2-3-5-17)21(27)16-23(24)30-22-10-9-20(14-19(22)8-11-26(30)31)36(32,33)29-25-12-13-35-28-25/h8-17H,2-5H2,1H3,(H,28,29)
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n/an/a 18.6n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217977
PNG
(US10729684, Example 9 | US9212182, 645)
Show SMILES COc1cc(C#CC2CCCC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1cccnn1 |(6.67,-5.39,;5.33,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;2.67,-9.24,;2.67,-10.78,;2.67,-12.32,;3.91,-13.23,;3.44,-14.69,;1.9,-14.69,;1.42,-13.23,;1.33,-6.93,;,-7.7,;1.33,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.33,3.08,;-5.33,4.62,;-4,5.39,;-2.67,4.62,;-2.67,3.08,)|
Show InChI InChI=1S/C27H23FN4O4S/c1-36-25-16-19(9-8-18-5-2-3-6-18)22(28)17-24(25)32-23-12-11-21(15-20(23)10-13-27(32)33)37(34,35)31-26-7-4-14-29-30-26/h4,7,10-18H,2-3,5-6H2,1H3,(H,30,31)
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n/an/a 19.3n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453207
PNG
(1-(5-fluoro-2-methoxy-4-(4,4,4-trifluoro-3,3- dime...)
Show SMILES COc1cc(C#CC(C)(C)C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.26,;1.18,-2.03,;2.52,-1.26,;2.52,.28,;3.85,1.05,;3.85,2.59,;3.85,4.13,;3.85,5.67,;3.08,7.01,;2.31,5.67,;5.19,6.44,;6.52,5.67,;5.19,7.98,;6.52,7.21,;5.19,.28,;6.52,1.05,;5.19,-1.26,;3.85,-2.03,;3.85,-3.57,;2.52,-4.34,;1.18,-3.57,;-.15,-4.34,;-.15,-5.88,;1.18,-6.65,;2.52,-5.88,;3.85,-6.65,;5.19,-5.88,;5.19,-4.34,;6.52,-3.57,;-1.48,-6.65,;-2.25,-5.31,;-.71,-7.98,;-2.82,-7.42,;-4.15,-6.65,;-5.61,-7.12,;-6.52,-5.88,;-5.61,-4.63,;-4.15,-5.11,)|
Show InChI InChI=1S/C25H19F4N3O5S/c1-24(2,25(27,28)29)10-8-15-13-21(36-3)20(14-18(15)26)32-19-6-5-17(12-16(19)4-7-23(32)33)38(34,35)31-22-9-11-37-30-22/h4-7,9,11-14H,1-3H3,(H,30,31)
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n/an/a 27.8n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453215
PNG
(1-(4-(((1R)-3,3-difluorocyclohexyl)ethynyl)-5-fluo...)
Show SMILES COc1cc(C#CC2(CCCC2)OCC(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-1.48,-1.29,;-.15,-2.06,;1.18,-1.29,;1.18,.25,;2.52,1.02,;2.52,2.56,;2.52,4.1,;2.52,5.64,;2.99,7.11,;1.75,8.01,;.5,7.11,;.98,5.64,;3.85,4.87,;5.19,5.64,;6.52,4.87,;7.85,5.64,;6.52,3.33,;7.85,4.1,;3.85,.25,;5.19,1.02,;3.85,-1.29,;2.52,-2.06,;2.52,-3.6,;1.18,-4.37,;-.15,-3.6,;-1.48,-4.37,;-1.48,-5.91,;-.15,-6.68,;1.18,-5.91,;2.52,-6.68,;3.85,-5.91,;3.85,-4.37,;5.19,-3.6,;-2.82,-6.68,;-3.59,-5.34,;-2.05,-8.01,;-4.15,-7.45,;-5.48,-6.68,;-6.95,-7.15,;-7.85,-5.91,;-6.95,-4.66,;-5.48,-5.14,)|
Show InChI InChI=1S/C28H23F4N3O6S/c1-39-24-15-18(8-12-27(10-2-3-11-27)40-17-28(30,31)32)21(29)16-23(24)35-22-6-5-20(14-19(22)4-7-26(35)36)42(37,38)34-25-9-13-41-33-25/h4-7,9,13-16H,2-3,10-11,17H2,1H3,(H,33,34)
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n/an/a 33.8n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453206
PNG
(1-(4-((4,4-difluorocyclohexyl)ethynyl)-5-fluoro-2-...)
Show SMILES COc1cc(C#CC2CCC(F)(F)CC2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-2.31,;1.18,-3.08,;2.52,-2.31,;2.52,-.77,;3.85,,;3.85,1.54,;3.85,3.08,;3.85,4.62,;5.19,5.39,;5.19,6.93,;3.85,7.7,;4.62,9.03,;3.08,9.03,;2.52,6.93,;2.52,5.39,;5.19,-.77,;6.52,,;5.19,-2.31,;3.85,-3.08,;3.85,-4.62,;2.52,-5.39,;1.18,-4.62,;-.15,-5.39,;-.15,-6.93,;1.18,-7.7,;2.52,-6.93,;3.85,-7.7,;5.19,-6.93,;5.19,-5.39,;6.52,-4.62,;-1.48,-7.7,;-2.25,-6.37,;-.71,-9.03,;-2.82,-8.47,;-4.15,-7.7,;-5.61,-8.18,;-6.52,-6.93,;-5.61,-5.68,;-4.15,-6.16,)|
Show InChI InChI=1S/C27H22F3N3O5S/c1-37-24-15-18(3-2-17-8-11-27(29,30)12-9-17)21(28)16-23(24)33-22-6-5-20(14-19(22)4-7-26(33)34)39(35,36)32-25-10-13-38-31-25/h4-7,10,13-17H,8-9,11-12H2,1H3,(H,31,32)
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n/an/a 44.6n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453208
PNG
(1-(4-(cyclopentylethynyl)-2-methoxyphenyl)-N-3- is...)
Show SMILES COc1cc(ccc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)C#CC1CCCC1 |(-.15,-1.29,;1.18,-2.06,;2.52,-1.29,;2.52,.25,;3.85,1.02,;5.19,.25,;5.19,-1.29,;3.85,-2.06,;3.85,-3.6,;2.52,-4.37,;1.18,-3.6,;-.15,-4.37,;-.15,-5.91,;1.18,-6.68,;2.52,-5.91,;3.85,-6.68,;5.19,-5.91,;5.19,-4.37,;6.52,-3.6,;-1.48,-6.68,;-2.25,-5.34,;-.71,-8.01,;-2.82,-7.45,;-4.15,-6.68,;-5.61,-7.15,;-6.52,-5.91,;-5.61,-4.66,;-4.15,-5.14,;3.85,2.56,;3.85,4.1,;3.85,5.64,;5.1,6.55,;4.62,8.01,;3.08,8.01,;2.61,6.55,)|
Show InChI InChI=1S/C26H23N3O5S/c1-33-24-16-19(7-6-18-4-2-3-5-18)8-11-23(24)29-22-12-10-21(17-20(22)9-13-26(29)30)35(31,32)28-25-14-15-34-27-25/h8-18H,2-5H2,1H3,(H,27,28)
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n/an/a 49.7n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453209
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2-(trifluorometh...)
Show SMILES COc1cc(C#CC2CC2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-1.92,-14.18,;-1.92,-12.64,;-.58,-11.87,;.75,-12.64,;2.09,-11.87,;3.42,-12.64,;4.75,-13.41,;6.09,-14.18,;6.86,-15.51,;5.32,-15.58,;4.01,-16.4,;2.71,-17.21,;3.2,-15.09,;4.83,-17.7,;2.09,-10.33,;3.42,-9.56,;.75,-9.56,;-.58,-10.33,;-1.92,-9.56,;-1.92,-8.02,;-.58,-7.25,;-.58,-5.71,;-1.92,-4.94,;-3.25,-5.71,;-3.25,-7.25,;-4.58,-8.02,;-4.58,-9.56,;-3.25,-10.33,;-3.25,-11.87,;-1.92,-3.4,;-1.92,-1.86,;-3.46,-3.4,;-.38,-3.4,;.39,-2.06,;1.93,-2.06,;2.41,-.6,;1.16,.3,;-.08,-.6,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)
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n/an/a 57.8n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453212
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2R)-2- (trifluoromet...)
Show SMILES COc1cc(C#CC2(CC2)C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |(-.15,-1.26,;1.18,-2.03,;2.52,-1.26,;2.52,.28,;3.85,1.05,;3.85,2.59,;3.85,4.13,;3.85,5.67,;2.31,5.67,;3.08,7.01,;5.19,6.44,;6.52,5.67,;5.19,7.98,;6.52,7.21,;5.19,.28,;6.52,1.05,;5.19,-1.26,;3.85,-2.03,;3.85,-3.57,;2.52,-4.34,;1.18,-3.57,;-.15,-4.34,;-.15,-5.88,;1.18,-6.65,;2.52,-5.88,;3.85,-6.65,;5.19,-5.88,;5.19,-4.34,;6.52,-3.57,;-1.48,-6.65,;-2.25,-5.31,;-.71,-7.98,;-2.82,-7.42,;-4.15,-6.65,;-5.61,-7.12,;-6.52,-5.88,;-5.61,-4.63,;-4.15,-5.11,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-21-13-15(6-8-24(9-10-24)25(27,28)29)18(26)14-20(21)32-19-4-3-17(12-16(19)2-5-23(32)33)38(34,35)31-22-7-11-37-30-22/h2-5,7,11-14H,9-10H2,1H3,(H,30,31)
PDB

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n/an/a 62n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453214
PNG
(1-(5-chloro-4-(cyclopentylethynyl)-2- methoxypheny...)
Show SMILES COc1cc(C#C[C@@H]2CCCC(F)(F)C2)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:7.6,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;5.19,5.77,;5.19,7.31,;3.85,8.08,;2.52,7.31,;.98,7.31,;1.75,8.65,;2.52,5.77,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C27H22F3N3O5S/c1-37-24-14-18(5-4-17-3-2-11-27(29,30)16-17)21(28)15-23(24)33-22-8-7-20(13-19(22)6-9-26(33)34)39(35,36)32-25-10-12-38-31-25/h6-10,12-15,17H,2-3,11,16H2,1H3,(H,31,32)/t17-/m0/s1
PDB

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n/an/a 66.7n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453211
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2- (trifluoromet...)
Show SMILES COc1cc(C#C[C@@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:7.6,9.10,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;4.62,6.34,;3.08,6.34,;1.75,7.11,;.41,6.34,;1.75,8.65,;.41,7.88,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)/t14-,18+/m1/s1
PDB

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n/an/a 139n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM453210
PNG
(1-(5-fluoro-2-methoxy-4-(((1R,2S)-2- (trifluoromet...)
Show SMILES COc1cc(C#C[C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1 |r,wU:9.10,wD:7.6,(-.15,-1.93,;1.18,-2.7,;2.52,-1.93,;2.52,-.39,;3.85,.38,;3.85,1.92,;3.85,3.46,;3.85,5,;4.62,6.34,;3.08,6.34,;1.75,7.11,;.41,6.34,;1.75,8.65,;.41,7.88,;5.19,-.39,;6.52,.38,;5.19,-1.93,;3.85,-2.7,;3.85,-4.24,;2.52,-5.01,;1.18,-4.24,;-.15,-5.01,;-.15,-6.55,;1.18,-7.32,;2.52,-6.55,;3.85,-7.32,;5.19,-6.55,;5.19,-5.01,;6.52,-4.24,;-1.48,-7.32,;-2.25,-5.98,;-.71,-8.65,;-2.82,-8.09,;-4.15,-7.32,;-5.61,-7.79,;-6.52,-6.55,;-5.61,-5.3,;-4.15,-5.78,)|
Show InChI InChI=1S/C25H17F4N3O5S/c1-36-22-12-15(3-2-14-11-18(14)25(27,28)29)19(26)13-21(22)32-20-6-5-17(10-16(20)4-7-24(32)33)38(34,35)31-23-8-9-37-30-23/h4-10,12-14,18H,11H2,1H3,(H,30,31)/t14-,18-/m0/s1
PDB

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UniProtKB/SwissProt

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n/an/a 210n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology sy...


US Patent US10729684 (2020)


BindingDB Entry DOI: 10.7270/Q27S7RVP
More data for this
Ligand-Target Pair