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Compile Data Set for Download or QSAR

Found 936 hits with Last Name = 'garcia' and Initial = 'ml'   
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))
BDBM50164039
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(bip...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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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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))
BDBM50164048
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(s1)-c1cccs1)c1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H31N3O4S3/c1-19(20-11-13-21(14-12-20)23-6-2-3-10-28(23)40(31,36)37)33-30(35)25-8-4-7-24(25)29(34)32-18-22-15-16-27(39-22)26-9-5-17-38-26/h2-3,5-6,9-17,19,24-25H,4,7-8,18H2,1H3,(H,32,34)(H,33,35)(H2,31,36,37)/t19?,24-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164043
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164070
PNG
((1S,2S)-2-[(2''-Trifluoromethyl-biphenyl-4-ylmethy...)
Show SMILES FC(F)(F)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H27F3N2OS2/c30-29(31,32)24-7-2-1-5-22(24)20-12-10-19(11-13-20)17-33-25-8-3-6-23(25)28(35)34-18-21-14-15-27(37-21)26-9-4-16-36-26/h1-2,4-5,7,9-16,23,25,33H,3,6,8,17-18H2,(H,34,35)/t23-,25-/m0/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164042
PNG
((1S,2S)-2-[(2''-Methyl-biphenyl-4-ylmethyl)-amino]...)
Show SMILES Cc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H30N2OS2/c1-20-6-2-3-7-24(20)22-13-11-21(12-14-22)18-30-26-9-4-8-25(26)29(32)31-19-23-15-16-28(34-23)27-10-5-17-33-27/h2-3,5-7,10-17,25-26,30H,4,8-9,18-19H2,1H3,(H,31,32)/t25-,26-/m0/s1
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164067
PNG
((1S,2S)-2-[(2''-Methanesulfonyl-biphenyl-4-ylmethy...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H30N2O3S3/c1-37(33,34)28-10-3-2-6-23(28)21-13-11-20(12-14-21)18-30-25-8-4-7-24(25)29(32)31-19-22-15-16-27(36-22)26-9-5-17-35-26/h2-3,5-6,9-17,24-25,30H,4,7-8,18-19H2,1H3,(H,31,32)/t24-,25-/m0/s1
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164058
PNG
(CHEMBL360307 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C30H25N3O4S3/c31-40(36,37)28-10-4-3-6-23(28)21-13-11-20(12-14-21)18-32-29(34)24-7-1-2-8-25(24)30(35)33-19-22-15-16-27(39-22)26-9-5-17-38-26/h1-17H,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37)
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
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
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164051
PNG
((1S,2S)-2-[(2''-Methoxy-biphenyl-4-ylmethyl)-amino...)
Show SMILES COc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H30N2O2S2/c1-33-26-9-3-2-6-23(26)21-13-11-20(12-14-21)18-30-25-8-4-7-24(25)29(32)31-19-22-15-16-28(35-22)27-10-5-17-34-27/h2-3,5-6,9-17,24-25,30H,4,7-8,18-19H2,1H3,(H,31,32)/t24-,25-/m0/s1
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164040
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)
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-/m0/s1
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210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164062
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H30F3N3O4S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)40(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)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-/m0/s1
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280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164057
PNG
((1S,2S)-2-[Methyl-(2''-trifluoromethyl-biphenyl-4-...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1C(F)(F)F)[C@H]1CCC[C@@H]1C(=O)N(C)Cc1ccc(s1)-c1cccs1
Show InChI InChI=1S/C31H31F3N2OS2/c1-35(19-21-12-14-22(15-13-21)24-7-3-4-9-26(24)31(32,33)34)27-10-5-8-25(27)30(37)36(2)20-23-16-17-29(39-23)28-11-6-18-38-28/h3-4,6-7,9,11-18,25,27H,5,8,10,19-20H2,1-2H3/t25-,27-/m0/s1
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330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164068
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C28H28F3N3O5S/c29-28(30,31)39-21-14-10-19(11-15-21)17-34-27(36)24-6-3-5-23(24)26(35)33-16-18-8-12-20(13-9-18)22-4-1-2-7-25(22)40(32,37)38/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,33,35)(H,34,36)(H2,32,37,38)/t23-,24-/m0/s1
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164045
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)
Show SMILES Cc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C34H35N3O4S/c1-23-7-2-3-8-28(23)26-17-13-24(14-18-26)21-36-33(38)30-10-6-11-31(30)34(39)37-22-25-15-19-27(20-16-25)29-9-4-5-12-32(29)42(35,40)41/h2-5,7-9,12-20,30-31H,6,10-11,21-22H2,1H3,(H,36,38)(H,37,39)(H2,35,40,41)/t30-,31-/m0/s1
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370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164049
PNG
((Z)-But-2-enedioic acid ([2,2'']bithiophenyl-5-ylm...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)\C=C/C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C26H23N3O4S3/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/h1-15H,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33)/b14-13-
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410n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
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))
BDBM50164041
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C34H32F3N3O4S/c35-34(36,37)30-10-3-1-6-26(30)24-16-12-22(13-17-24)20-39-32(41)28-8-5-9-29(28)33(42)40-21-23-14-18-25(19-15-23)27-7-2-4-11-31(27)45(38,43)44/h1-4,6-7,10-19,28-29H,5,8-9,20-21H2,(H,39,41)(H,40,42)(H2,38,43,44)/t28-,29-/m0/s1
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510n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164050
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C29H30F3N3O5S/c1-35(18-19-12-14-21(15-13-19)23-8-2-3-11-26(23)41(33,38)39)28(37)25-10-5-9-24(25)27(36)34-17-20-6-4-7-22(16-20)40-29(30,31)32/h2-4,6-8,11-16,24-25H,5,9-10,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m0/s1
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530n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164060
PNG
((1S,2R)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24+/m0/s1
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670n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164030
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)
Show SMILES COc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C34H35N3O5S/c1-42-31-11-4-2-7-27(31)25-17-13-23(14-18-25)21-36-33(38)29-9-6-10-30(29)34(39)37-22-24-15-19-26(20-16-24)28-8-3-5-12-32(28)43(35,40)41/h2-5,7-8,11-20,29-30H,6,9-10,21-22H2,1H3,(H,36,38)(H,37,39)(H2,35,40,41)/t29-,30-/m0/s1
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690n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
BDBM50164031
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-(4-ni...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C27H28N4O6S/c28-38(36,37)25-7-2-1-4-22(25)20-12-8-18(9-13-20)16-29-26(32)23-5-3-6-24(23)27(33)30-17-19-10-14-21(15-11-19)31(34)35/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,29,32)(H,30,33)(H2,28,36,37)/t23-,24-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164046
PNG
((1S,2S)-Cyclohexane-1,2-dicarboxylic acid 1-[([2,2...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C30H31N3O4S3/c31-40(36,37)28-10-4-3-6-23(28)21-13-11-20(12-14-21)18-32-29(34)24-7-1-2-8-25(24)30(35)33-19-22-15-16-27(39-22)26-9-5-17-38-26/h3-6,9-17,24-25H,1-2,7-8,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37)/t24-,25-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164061
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-(4-me...)
Show SMILES COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)N(C)Cc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C29H33N3O5S/c1-32(19-21-10-14-22(15-11-21)24-6-3-4-9-27(24)38(30,35)36)29(34)26-8-5-7-25(26)28(33)31-18-20-12-16-23(37-2)17-13-20/h3-4,6,9-17,25-26H,5,7-8,18-19H2,1-2H3,(H,31,33)(H2,30,35,36)/t25-,26-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164071
PNG
((1S,2S)-2-[(Biphenyl-4-ylmethyl)-amino]-cyclopenta...)
Show SMILES O=C(NCc1ccc(s1)-c1cccs1)[C@H]1CCC[C@@H]1NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N2OS2/c31-28(30-19-23-15-16-27(33-23)26-10-5-17-32-26)24-8-4-9-25(24)29-18-20-11-13-22(14-12-20)21-6-2-1-3-7-21/h1-3,5-7,10-17,24-25,29H,4,8-9,18-19H2,(H,30,31)/t24-,25-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
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))
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))
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))
BDBM50164037
PNG
((1R,2R)-3-Methylene-cyclopropane-1,2-dicarboxylic ...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(s3)-c3cccs3)C2=C)cc1
Show InChI InChI=1S/C28H25N3O4S3/c1-17-25(26(17)28(33)31-16-20-12-13-23(37-20)22-6-4-14-36-22)27(32)30-15-18-8-10-19(11-9-18)21-5-2-3-7-24(21)38(29,34)35/h2-14,25-26H,1,15-16H2,(H,30,32)(H,31,33)(H2,29,34,35)/t25-,26-/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164033
PNG
(CHEMBL183380 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2cccc(c2)C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C30H25N3O4S3/c31-40(36,37)28-9-2-1-7-25(28)21-12-10-20(11-13-21)18-32-29(34)22-5-3-6-23(17-22)30(35)33-19-24-14-15-27(39-24)26-8-4-16-38-26/h1-17H,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37)
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6.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
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