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Compile Data Set for Download or QSAR

Found 280 hits with Last Name = 'williams' and Initial = 'bs'   
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))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human inactive state Nav1.7 by whole cell electrophysiology


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50166790
PNG
(CHEMBL364912 | {2-[2-(4-Chloro-phenyl)-thiazol-4-y...)
Show SMILES COc1cccc(C(=O)N2CCCC2)c1OCc1csc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN2O3S/c1-27-19-6-4-5-18(22(26)25-11-2-3-12-25)20(19)28-13-17-14-29-21(24-17)15-7-9-16(23)10-8-15/h4-10,14H,2-3,11-13H2,1H3
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Re...


Bioorg Med Chem Lett 15: 2943-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164047
PNG
(CHEMBL361097 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C26H25N3O4S3/c27-36(32,33)24-6-2-1-4-21(24)19-9-7-18(8-10-19)16-28-25(30)13-14-26(31)29-17-20-11-12-23(35-20)22-5-3-15-34-22/h1-12,15H,13-14,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50166787
PNG
(CHEMBL195235 | {2-[2-(4-Chloro-phenyl)-thiazol-4-y...)
Show SMILES Clc1ccc(cc1)-c1nc(COc2ccccc2C(=O)N2CCCC2)cs1
Show InChI InChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Re...


Bioorg Med Chem Lett 15: 2943-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178865
PNG
(CHEMBL203440 | trans-N-benzyl-2-(1-hydroxy-3-(3-(t...)
Show SMILES OC(CCc1cccc(OC(F)(F)F)c1)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H26F3NO3/c24-23(25,26)30-18-9-4-8-16(14-18)12-13-21(28)19-10-5-11-20(19)22(29)27-15-17-6-2-1-3-7-17/h1-4,6-9,14,19-21,28H,5,10-13,15H2,(H,27,29)/t19-,20-,21?/m1/s1
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178861
PNG
((1R,2R)-N1-methyl-N1-((2'-sulfamoylbiphenyl-4-yl)m...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H30F3N3O5S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)41(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)40-29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m1/s1
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290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178859
PNG
(CHEMBL205258 | trans-N-benzyl-2-(1-hydroxy-3-(2-(t...)
Show SMILES OC(CCc1ccccc1OC(F)(F)F)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H26F3NO3/c24-23(25,26)30-21-12-5-4-9-17(21)13-14-20(28)18-10-6-11-19(18)22(29)27-15-16-7-2-1-3-8-16/h1-5,7-9,12,18-20,28H,6,10-11,13-15H2,(H,27,29)/t18-,19-,20?/m1/s1
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178867
PNG
(CHEMBL206431 | N-((trans-2-(1-hydroxy-3-phenylprop...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1CNC(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H26F3NO3/c24-23(25,26)30-19-12-10-17(11-13-19)22(29)27-15-18-7-4-8-20(18)21(28)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,18,20-21,28H,4,7-9,14-15H2,(H,27,29)/t18-,20+,21?/m0/s1
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330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178854
PNG
(CHEMBL202745 | trans-N-(2-(trifluoromethyl)benzyl)...)
Show SMILES OC(CCc1cccc(OC(F)(F)F)c1)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C24H25F6NO3/c25-23(26,27)20-10-2-1-6-16(20)14-31-22(33)19-9-4-8-18(19)21(32)12-11-15-5-3-7-17(13-15)34-24(28,29)30/h1-3,5-7,10,13,18-19,21,32H,4,8-9,11-12,14H2,(H,31,33)/t18-,19-,21?/m1/s1
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440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178853
PNG
(CHEMBL206615 | trans-N-(3,5-dichlorobenzyl)-2-(1-h...)
Show SMILES OC(CCc1cccc(OC(F)(F)F)c1)[C@@H]1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H24Cl2F3NO3/c24-16-9-15(10-17(25)12-16)13-29-22(31)20-6-2-5-19(20)21(30)8-7-14-3-1-4-18(11-14)32-23(26,27)28/h1,3-4,9-12,19-21,30H,2,5-8,13H2,(H,29,31)/t19-,20-,21?/m1/s1
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440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178863
PNG
(CHEMBL203185 | trans-N-benzyl-2-((S)-1-hydroxy-3-(...)
Show SMILES OC(CCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H26F3NO3/c24-23(25,26)30-18-12-9-16(10-13-18)11-14-21(28)19-7-4-8-20(19)22(29)27-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,19-21,28H,4,7-8,11,14-15H2,(H,27,29)/t19-,20-,21?/m1/s1
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520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178864
PNG
(CHEMBL204399 | N-((trans-2-(1-hydroxy-3-phenylprop...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H26F3NO4S/c23-22(24,25)30-18-10-12-19(13-11-18)31(28,29)26-15-17-7-4-8-20(17)21(27)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,17,20-21,26-27H,4,7-9,14-15H2/t17-,20+,21?/m0/s1
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630n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178851
PNG
(1-(trans-2-((4-(trifluoromethoxy)benzyloxy)methyl)...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1COCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3O3/c24-23(25,26)29-20-12-9-18(10-13-20)15-28-16-19-7-4-8-21(19)22(27)14-11-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,19,21-22,27H,4,7-8,11,14-16H2/t19-,21+,22?/m0/s1
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820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178868
PNG
(CHEMBL203993 | trans-N-(3,5-dichlorobenzyl)-2-(1-h...)
Show SMILES OC(CCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H24Cl2F3NO3/c24-16-10-15(11-17(25)12-16)13-29-22(31)20-3-1-2-19(20)21(30)9-6-14-4-7-18(8-5-14)32-23(26,27)28/h4-5,7-8,10-12,19-21,30H,1-3,6,9,13H2,(H,29,31)/t19-,20-,21?/m1/s1
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870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178869
PNG
(CHEMBL206758 | trans-N-(3,5-dichlorobenzyl)-2-(1-h...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H25Cl2NO2/c23-17-11-16(12-18(24)13-17)14-25-22(27)20-8-4-7-19(20)21(26)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-13,19-21,26H,4,7-10,14H2,(H,25,27)/t19-,20-,21?/m1/s1
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980n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178856
PNG
(1-(trans-2-((3,5-dichlorobenzyloxy)methyl)cyclopen...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1COCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H26Cl2O2/c23-19-11-17(12-20(24)13-19)14-26-15-18-7-4-8-21(18)22(25)10-9-16-5-2-1-3-6-16/h1-3,5-6,11-13,18,21-22,25H,4,7-10,14-15H2/t18-,21+,22?/m0/s1
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1.11E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178857
PNG
(CHEMBL206447 | trans-N-(3,5-dichlorobenzyl)-2-(1-h...)
Show SMILES OC(CCc1ccccc1OC(F)(F)F)[C@@H]1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H24Cl2F3NO3/c24-16-10-14(11-17(25)12-16)13-29-22(31)19-6-3-5-18(19)20(30)9-8-15-4-1-2-7-21(15)32-23(26,27)28/h1-2,4,7,10-12,18-20,30H,3,5-6,8-9,13H2,(H,29,31)/t18-,19-,20?/m1/s1
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1.15E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178855
PNG
(CHEMBL206225 | trans-N-(3,5-dichlorobenzyl)-2-(1-h...)
Show SMILES COc1ccc(CCC(O)[C@@H]2CCC[C@H]2C(=O)NCc2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C23H27Cl2NO3/c1-29-19-8-5-15(6-9-19)7-10-22(27)20-3-2-4-21(20)23(28)26-14-16-11-17(24)13-18(25)12-16/h5-6,8-9,11-13,20-22,27H,2-4,7,10,14H2,1H3,(H,26,28)/t20-,21-,22?/m1/s1
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1.21E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178870
PNG
(CHEMBL203995 | trans-N1-(4-(trifluoromethoxy)benzy...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H25F3N2O3/c1-28(15-17-6-3-2-4-7-17)22(30)20-9-5-8-19(20)21(29)27-14-16-10-12-18(13-11-16)31-23(24,25)26/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,27,29)/t19-,20-/m1/s1
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1.49E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178858
PNG
(1-(trans-2-(4-(trifluoromethoxy)phenethoxy)cyclope...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1OCCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3O3/c24-23(25,26)29-19-12-9-18(10-13-19)15-16-28-22-8-4-7-20(22)21(27)14-11-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,20-22,27H,4,7-8,11,14-16H2/t20-,21?,22+/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178860
PNG
(3,5-dichloro-N-((trans-2-(1-hydroxy-3-phenylpropyl...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H25Cl2NO3S/c22-17-11-18(23)13-19(12-17)28(26,27)24-14-16-7-4-8-20(16)21(25)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-13,16,20-21,24-25H,4,7-10,14H2/t16-,20+,21?/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178852
PNG
(CHEMBL381051 | trans-N-(4-(trifluoromethoxy)benzyl...)
Show SMILES CS(=O)(=O)c1ccc(CCC(O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H28F3NO5S/c1-34(31,32)19-12-7-16(8-13-19)9-14-22(29)20-3-2-4-21(20)23(30)28-15-17-5-10-18(11-6-17)33-24(25,26)27/h5-8,10-13,20-22,29H,2-4,9,14-15H2,1H3,(H,28,30)/t20-,21-,22?/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178866
PNG
(CHEMBL205207 | trans-N-benzyl-2-(1-hydroxy-3-pheny...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H27NO2/c24-21(15-14-17-8-3-1-4-9-17)19-12-7-13-20(19)22(25)23-16-18-10-5-2-6-11-18/h1-6,8-11,19-21,24H,7,12-16H2,(H,23,25)/t19-,20-,21?/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178850
PNG
(1-(trans-2-(3,5-dichlorophenethoxy)cyclopentyl)-3-...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1OCCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H26Cl2O2/c23-18-13-17(14-19(24)15-18)11-12-26-22-8-4-7-20(22)21(25)10-9-16-5-2-1-3-6-16/h1-3,5-6,13-15,20-22,25H,4,7-12H2/t20-,21?,22+/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178862
PNG
(3,5-dichloro-N-((trans-2-(1-hydroxy-3-phenylpropyl...)
Show SMILES OC(CCc1ccccc1)[C@@H]1CCC[C@H]1CNC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H25Cl2NO2/c23-18-11-17(12-19(24)13-18)22(27)25-14-16-7-4-8-20(16)21(26)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-13,16,20-21,26H,4,7-10,14H2,(H,25,27)/t16-,20+,21?/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


Bioorg Med Chem Lett 16: 1358-61 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.051
BindingDB Entry DOI: 10.7270/Q2FX791S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235501
PNG
(CHEMBL254707 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells at a membrane potential of -70 mV by whole cell voltage clamp technique


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216643
PNG
(CHEMBL248009 | tert-butyl (R)-3-(3-fluorophenyl)-1...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H34FN3O4/c1-17(2)31-23-12-7-6-10-19(23)13-14-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-18-9-8-11-20(28)15-18/h6-12,15,17,21-22H,13-14,16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216672
PNG
(CHEMBL248196 | tert-butyl (R)-3-(2,6-difluoropheny...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2c(F)cccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H33F2N3O4/c1-16(2)32-23-12-7-6-9-17(23)13-14-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-19(28)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301711
PNG
((1R,2R)-2-(5-(3-methoxyphenyl)isoxazol-3-yl)-N-(1-...)
Show SMILES COc1cccc(c1)-c1cc(no1)[C@@H]1CCC[C@H]1C(=O)NC1(CCC1)c1ccccc1 |r|
Show InChI InChI=1S/C26H28N2O3/c1-30-20-11-5-8-18(16-20)24-17-23(28-31-24)21-12-6-13-22(21)25(29)27-26(14-7-15-26)19-9-3-2-4-10-19/h2-5,8-11,16-17,21-22H,6-7,12-15H2,1H3,(H,27,29)/t21-,22-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 19: 5334-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.135
BindingDB Entry DOI: 10.7270/Q2QF8SZQ
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223140
PNG
(CHEMBL429828 | N-((R)-1-((R)-1-isopropyl-2-oxo-2,3...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C30H30F3N3O4/c1-19(2)36-25-14-8-6-10-20(25)16-17-23(29(36)39)34-28(38)24(35-27(37)21-11-4-3-5-12-21)18-22-13-7-9-15-26(22)40-30(31,32)33/h3-15,19,23-24H,16-18H2,1-2H3,(H,34,38)(H,35,37)/t23-,24-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216659
PNG
(CHEMBL248195 | tert-butyl (R)-3-(2,5-difluoropheny...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H33F2N3O4/c1-16(2)32-23-9-7-6-8-17(23)10-13-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-14-19(28)11-12-20(18)29/h6-9,11-12,14,16,21-22H,10,13,15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235499
PNG
(CHEMBL438869 | tert-butyl (R)-1-((R)-5-benzyl-1-me...)
Show SMILES CN1c2ccccc2N(Cc2ccccc2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C31H35FN4O4/c1-31(2,3)40-30(39)34-24(18-22-14-8-9-15-23(22)32)28(37)33-25-20-36(19-21-12-6-5-7-13-21)27-17-11-10-16-26(27)35(4)29(25)38/h5-17,24-25H,18-20H2,1-4H3,(H,33,37)(H,34,39)/t24-,25-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235501
PNG
(CHEMBL254707 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223136
PNG
(CHEMBL249360 | N-((R)-1-((R)-7-chloro-1-isopropyl-...)
Show SMILES CC(C)N1c2ccc(Cl)cc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O
Show InChI InChI=1S/C30H27ClF5N3O3/c1-16(2)39-26-12-8-19(31)13-18(26)7-11-24(29(39)42)37-28(41)25(14-17-5-3-4-6-23(17)33)38-27(40)21-10-9-20(32)15-22(21)30(34,35)36/h3-6,8-10,12-13,15-16,24-25H,7,11,14H2,1-2H3,(H,37,41)(H,38,40)/t24-,25-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50166785
PNG
(1-{2-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-ben...)
Show SMILES Clc1ccc(cc1)-c1nc(COc2ccccc2CN2CCCCCCC2)cs1
Show InChI InChI=1S/C24H27ClN2OS/c25-21-12-10-19(11-13-21)24-26-22(18-29-24)17-28-23-9-5-4-8-20(23)16-27-14-6-2-1-3-7-15-27/h4-5,8-13,18H,1-3,6-7,14-17H2
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 15: 2943-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216642
PNG
(CHEMBL247829 | tert-butyl (R)-1-((S)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21+/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216675
PNG
(CHEMBL247648 | tert-butyl (R)-3-(2-fluoro-6-(trifl...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2c(F)cccc2C(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H33F4N3O4/c1-16(2)35-23-12-7-6-9-17(23)13-14-21(25(35)37)33-24(36)22(34-26(38)39-27(3,4)5)15-18-19(28(30,31)32)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t21-,22-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50166788
PNG
(1-{2-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-3-m...)
Show SMILES COc1cccc(CN2CCCCCCC2)c1OCc1csc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H29ClN2O2S/c1-29-23-9-7-8-20(16-28-14-5-3-2-4-6-15-28)24(23)30-17-22-18-31-25(27-22)19-10-12-21(26)13-11-19/h7-13,18H,2-6,14-17H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 15: 2943-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223139
PNG
(CHEMBL249358 | tert-butyl (R)-1-((R)-5-isopropyl-4...)
Show SMILES CC(C)N1c2ccccc2OC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H32F3N3O6/c1-16(2)33-20-11-7-9-13-22(20)37-15-19(24(33)35)31-23(34)18(32-25(36)39-26(3,4)5)14-17-10-6-8-12-21(17)38-27(28,29)30/h6-13,16,18-19H,14-15H2,1-5H3,(H,31,34)(H,32,36)/t18-,19-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216644
PNG
(CHEMBL445940 | tert-butyl (R)-3-(2-fluorophenyl)-1...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H34FN3O4/c1-17(2)31-23-13-9-7-10-18(23)14-15-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-19-11-6-8-12-20(19)28/h6-13,17,21-22H,14-16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216657
PNG
(CHEMBL391392 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H35N3O4/c1-18(2)30-23-14-10-9-13-20(23)15-16-21(25(30)32)28-24(31)22(17-19-11-7-6-8-12-19)29-26(33)34-27(3,4)5/h6-14,18,21-22H,15-17H2,1-5H3,(H,28,31)(H,29,33)/t21-,22-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235517
PNG
(CHEMBL254699 | tert-butyl (R)-3-(2-fluorophenyl)-1...)
Show SMILES CN1c2ccccc2N(CC(F)(F)F)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C26H30F4N4O4/c1-25(2,3)38-24(37)32-18(13-16-9-5-6-10-17(16)27)22(35)31-19-14-34(15-26(28,29)30)21-12-8-7-11-20(21)33(4)23(19)36/h5-12,18-19H,13-15H2,1-4H3,(H,31,35)(H,32,37)/t18-,19-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235512
PNG
(CHEMBL401343 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CN1c2ccccc2N(CC2CC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H35FN4O4/c1-28(2,3)37-27(36)31-21(15-19-9-5-6-10-20(19)29)25(34)30-22-17-33(16-18-13-14-18)24-12-8-7-11-23(24)32(4)26(22)35/h5-12,18,21-22H,13-17H2,1-4H3,(H,30,34)(H,31,36)/t21-,22-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235513
PNG
(CHEMBL399886 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)N1c2ccccc2N(CC2CC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C30H40N4O4/c1-20(2)34-26-14-10-9-13-25(26)33(18-22-15-16-22)19-24(28(34)36)31-27(35)23(17-21-11-7-6-8-12-21)32-29(37)38-30(3,4)5/h6-14,20,22-24H,15-19H2,1-5H3,(H,31,35)(H,32,37)/t23-,24-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50233761
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H30F3N5O3/c1-29(2,3)41-28(40)37-23(16-19-20(31)11-12-21(32)25(19)33)27(39)35-17-24-36-22-10-7-15-34-26(22)38(24)30(13-14-30)18-8-5-4-6-9-18/h4-12,15,23H,13-14,16-17H2,1-3H3,(H,35,39)(H,37,40)/t23-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1696-701 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46STP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216661
PNG
(CHEMBL247647 | tert-butyl (R)-3-(3-fluoro-2-(trifl...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2C(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H33F4N3O4/c1-16(2)35-22-12-7-6-9-17(22)13-14-20(25(35)37)33-24(36)21(34-26(38)39-27(3,4)5)15-18-10-8-11-19(29)23(18)28(30,31)32/h6-12,16,20-21H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216668
PNG
(CHEMBL248424 | tert-butyl (R)-3-(4-fluorophenyl)-1...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C30H31FN4O4/c1-30(2,3)39-29(38)32-23(18-19-14-16-21(31)17-15-19)27(36)34-26-28(37)35(4)24-13-9-8-12-22(24)25(33-26)20-10-6-5-7-11-20/h5-17,23,26H,18H2,1-4H3,(H,32,38)(H,34,36)/t23-,26+/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
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