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PubMed code 18243692

Compile data set for download or QSAR
Found 85 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
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))
BDBM50233780
PNG
((R)-tert-butyl 1-((3-benzyl-3H-imidazo[4,5-b]pyrid...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O3/c1-28(2,3)40-27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 80n/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))
BDBM50233795
PNG
((R)-tert-butyl 1-oxo-1-((3-(2,2,2-trifluoroethyl)-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)F
Show InChI InChI=1S/C24H25F6N5O3/c1-22(2,3)38-21(37)34-17(11-14-7-4-5-8-15(14)24(28,29)30)20(36)32-12-18-33-16-9-6-10-31-19(16)35(18)13-23(25,26)27/h4-10,17H,11-13H2,1-3H3,(H,32,36)(H,34,37)/t17-/m1/s1
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n/an/a 81n/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))
BDBM50233771
PNG
((R)-tert-butyl 1-((3-neopentyl-3H-imidazo[4,5-b]py...)
Show SMILES CC(C)(C)Cn1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C27H34F3N5O3/c1-25(2,3)16-35-21(33-19-12-9-13-31-22(19)35)15-32-23(36)20(34-24(37)38-26(4,5)6)14-17-10-7-8-11-18(17)27(28,29)30/h7-13,20H,14-16H2,1-6H3,(H,32,36)(H,34,37)/t20-/m1/s1
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n/an/a 83n/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))
BDBM50233757
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES CC(C)(C)CC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C30H32F3N5O2/c1-29(2,3)17-26(39)37-24(16-21-12-7-8-13-22(21)30(31,32)33)28(40)35-18-25-36-23-14-9-15-34-27(23)38(25)19-20-10-5-4-6-11-20/h4-15,24H,16-19H2,1-3H3,(H,35,40)(H,37,39)/t24-/m1/s1
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n/an/a 86n/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))
BDBM50233763
PNG
((R)-tert-butyl 3-(2-chloro-5-fluorophenyl)-1-oxo-1...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31ClFN5O3/c1-29(2,3)40-28(39)36-24(17-19-16-21(32)11-12-22(19)31)27(38)34-18-25-35-23-10-7-15-33-26(23)37(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 102n/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))
BDBM50233790
PNG
((R)-tert-butyl 1-oxo-1-((3-(2,2,3,3,3-pentafluorop...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H25F8N5O3/c1-22(2,3)41-21(40)37-17(11-14-7-4-5-8-15(14)24(28,29)30)20(39)35-12-18-36-16-9-6-10-34-19(16)38(18)13-23(26,27)25(31,32)33/h4-10,17H,11-13H2,1-3H3,(H,35,39)(H,37,40)/t17-/m1/s1
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n/an/a 123n/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))
BDBM50233760
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C32H25F6N5O3/c33-31(34,35)23-13-6-4-11-21(23)17-25(42-29(44)22-12-5-7-15-26(22)46-32(36,37)38)30(45)40-18-27-41-24-14-8-16-39-28(24)43(27)19-20-9-2-1-3-10-20/h1-16,25H,17-19H2,(H,40,45)(H,42,44)/t25-/m1/s1
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n/an/a 129n/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))
BDBM50233792
PNG
((R)-tert-butyl 3-(2-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 132n/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))
BDBM50233775
PNG
((R)-tert-butyl 3-(2-chloro-6-fluorophenyl)-1-oxo-1...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31ClFN5O3/c1-29(2,3)40-28(39)36-24(17-20-21(31)11-7-12-22(20)32)27(38)34-18-25-35-23-13-8-16-33-26(23)37(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 147n/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))
BDBM50233762
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O4/c1-29(2,3)43-28(41)38-23(18-20-10-7-8-14-24(20)42-31(32,33)34)27(40)36-19-25-37-22-13-9-17-35-26(22)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,23H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t23-/m1/s1
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n/an/a 148n/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))
BDBM50233769
PNG
((R)-tert-butyl 3-(2,5-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-24(17-19-16-21(31)11-12-22(19)32)27(38)34-18-25-35-23-10-7-15-33-26(23)37(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 148n/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))
BDBM50233786
PNG
((R)-tert-butyl 3-(2-fluoro-6-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-24(17-20-21(31(33,34)35)11-7-12-22(20)32)27(41)37-18-25-38-23-13-8-16-36-26(23)40(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,37,41)(H,39,42)/t24-/m1/s1
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n/an/a 153n/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))
BDBM50233765
PNG
((R)-tert-butyl 3-(3-fluoro-2-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-23(17-19-9-7-12-21(32)25(19)31(33,34)35)27(41)37-18-24-38-22-13-8-16-36-26(22)40(24)30(14-15-30)20-10-5-4-6-11-20/h4-13,16,23H,14-15,17-18H2,1-3H3,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a 158n/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))
BDBM50233782
PNG
((R)-tert-butyl 3-(2-fluorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32FN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 158n/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))
BDBM50233776
PNG
((R)-tert-butyl 3-(2,6-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-24(17-20-21(31)11-7-12-22(20)32)27(38)34-18-25-35-23-13-8-16-33-26(23)37(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 171n/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))
BDBM50233785
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C34H27F6N5O3/c35-33(36,37)24-13-6-4-9-21(24)19-26(44-30(46)23-12-5-7-15-27(23)48-34(38,39)40)31(47)42-20-28-43-25-14-8-18-41-29(25)45(28)32(16-17-32)22-10-2-1-3-11-22/h1-15,18,26H,16-17,19-20H2,(H,42,47)(H,44,46)/t26-/m1/s1
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n/an/a 181n/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))
BDBM50233773
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES Fc1ccc(F)c(C[C@@H](NC(=O)C2(CC2)C(F)(F)F)C(=O)NCc2nc3cccnc3n2C2(CC2)c2ccccc2)c1F
Show InChI InChI=1S/C30H25F6N5O2/c31-19-8-9-20(32)24(33)18(19)15-22(40-27(43)28(10-11-28)30(34,35)36)26(42)38-16-23-39-21-7-4-14-37-25(21)41(23)29(12-13-29)17-5-2-1-3-6-17/h1-9,14,22H,10-13,15-16H2,(H,38,42)(H,40,43)/t22-/m1/s1
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n/an/a 182n/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))
BDBM50233791
PNG
((R)-tert-butyl 1-((3-tert-butyl-3H-imidazo[4,5-b]p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C(C)(C)C
Show InChI InChI=1S/C26H32F3N5O3/c1-24(2,3)34-20(32-18-12-9-13-30-21(18)34)15-31-22(35)19(33-23(36)37-25(4,5)6)14-16-10-7-8-11-17(16)26(27,28)29/h7-13,19H,14-15H2,1-6H3,(H,31,35)(H,33,36)/t19-/m1/s1
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n/an/a 185n/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))
BDBM50233783
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O3/c1-29(2,3)42-28(41)38-24(18-20-10-7-8-13-22(20)31(32,33)34)27(40)36-19-25-37-23-14-9-17-35-26(23)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t24-/m1/s1
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n/an/a 186n/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))
BDBM50233774
PNG
(CHEMBL401405 | tert-butyl (R)-1-oxo-1-((3-((R)-1-p...)
Show SMILES C[C@H](c1ccccc1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C30H32F3N5O3/c1-19(20-11-6-5-7-12-20)38-25(36-23-15-10-16-34-26(23)38)18-35-27(39)24(37-28(40)41-29(2,3)4)17-21-13-8-9-14-22(21)30(31,32)33/h5-16,19,24H,17-18H2,1-4H3,(H,35,39)(H,37,40)/t19-,24-/m1/s1
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n/an/a 191n/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))
BDBM50233770
PNG
((R)-tert-butyl 3-(3-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-9-7-12-22(31)17-20)27(37)33-19-25-34-23-13-8-16-32-26(23)36(25)30(14-15-30)21-10-5-4-6-11-21/h4-13,16-17,24H,14-15,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 221n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233760
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C32H25F6N5O3/c33-31(34,35)23-13-6-4-11-21(23)17-25(42-29(44)22-12-5-7-15-26(22)46-32(36,37)38)30(45)40-18-27-41-24-14-8-16-39-28(24)43(27)19-20-9-2-1-3-10-20/h1-16,25H,17-19H2,(H,40,45)(H,42,44)/t25-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233781
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C32H25F6N5O2/c33-31(34,35)23-13-6-4-11-21(23)17-26(42-29(44)22-12-5-7-14-24(22)32(36,37)38)30(45)40-18-27-41-25-15-8-16-39-28(25)43(27)19-20-9-2-1-3-10-20/h1-16,26H,17-19H2,(H,40,45)(H,42,44)/t26-/m1/s1
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n/an/a 232n/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))
BDBM50233764
PNG
((R)-tert-butyl 1-((3-(cyclopropylmethyl)-3H-imidaz...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC1CC1
Show InChI InChI=1S/C26H30F3N5O3/c1-25(2,3)37-24(36)33-20(13-17-7-4-5-8-18(17)26(27,28)29)23(35)31-14-21-32-19-9-6-12-30-22(19)34(21)15-16-10-11-16/h4-9,12,16,20H,10-11,13-15H2,1-3H3,(H,31,35)(H,33,36)/t20-/m1/s1
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n/an/a 243n/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))
BDBM50233778
PNG
(CHEMBL251840 | tert-butyl (R)-1-oxo-1-((3-((S)-1-p...)
Show SMILES C[C@@H](c1ccccc1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C30H32F3N5O3/c1-19(20-11-6-5-7-12-20)38-25(36-23-15-10-16-34-26(23)38)18-35-27(39)24(37-28(40)41-29(2,3)4)17-21-13-8-9-14-22(21)30(31,32)33/h5-16,19,24H,17-18H2,1-4H3,(H,35,39)(H,37,40)/t19-,24+/m0/s1
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n/an/a 255n/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))
BDBM50233777
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27F6N5O2/c32-30(33,34)21-10-5-4-7-19(21)17-23(41-27(44)28(12-13-28)31(35,36)37)26(43)39-18-24-40-22-11-6-16-38-25(22)42(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,39,43)(H,41,44)/t23-/m1/s1
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n/an/a 261n/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))
BDBM50233772
PNG
(CHEMBL252037 | N-[(R)-1-[(3-benzyl-3H-imidazo[4,5-...)
Show SMILES CC(C)(C)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O2/c1-28(2,3)27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 261n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233780
PNG
((R)-tert-butyl 1-((3-benzyl-3H-imidazo[4,5-b]pyrid...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O3/c1-28(2,3)40-27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233766
PNG
((R)-tert-butyl 3-(2,3-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-23(17-19-9-7-12-21(31)25(19)32)27(38)34-18-24-35-22-13-8-16-33-26(22)37(24)30(14-15-30)20-10-5-4-6-11-20/h4-13,16,23H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233763
PNG
((R)-tert-butyl 3-(2-chloro-5-fluorophenyl)-1-oxo-1...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31ClFN5O3/c1-29(2,3)40-28(39)36-24(17-19-16-21(32)11-12-22(19)31)27(38)34-18-25-35-23-10-7-15-33-26(23)37(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 295n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233784
PNG
((R)-N-(3-(2-chlorophenyl)-1-oxo-1-((3-(1-phenylcyc...)
Show SMILES FC(F)(F)C1(CC1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H27ClF3N5O2/c31-21-10-5-4-7-19(21)17-23(38-27(41)28(12-13-28)30(32,33)34)26(40)36-18-24-37-22-11-6-16-35-25(22)39(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,36,40)(H,38,41)/t23-/m1/s1
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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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233757
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES CC(C)(C)CC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C30H32F3N5O2/c1-29(2,3)17-26(39)37-24(16-21-12-7-8-13-22(21)30(31,32)33)28(40)35-18-25-36-23-14-9-15-34-27(23)38(25)19-20-10-5-4-6-11-20/h4-15,24H,16-19H2,1-3H3,(H,35,40)(H,37,39)/t24-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233781
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C32H25F6N5O2/c33-31(34,35)23-13-6-4-11-21(23)17-26(42-29(44)22-12-5-7-14-24(22)32(36,37)38)30(45)40-18-27-41-25-15-8-16-39-28(25)43(27)19-20-9-2-1-3-10-20/h1-16,26H,17-19H2,(H,40,45)(H,42,44)/t26-/m1/s1
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n/an/a 366n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233767
PNG
((R)-tert-butyl 1-oxo-3-phenyl-1-((3-(1-phenylcyclo...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H33N5O3/c1-29(2,3)38-28(37)34-24(19-21-11-6-4-7-12-21)27(36)32-20-25-33-23-15-10-18-31-26(23)35(25)30(16-17-30)22-13-8-5-9-14-22/h4-15,18,24H,16-17,19-20H2,1-3H3,(H,32,36)(H,34,37)/t24-/m1/s1
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n/an/a 394n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(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 446n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233773
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES Fc1ccc(F)c(C[C@@H](NC(=O)C2(CC2)C(F)(F)F)C(=O)NCc2nc3cccnc3n2C2(CC2)c2ccccc2)c1F
Show InChI InChI=1S/C30H25F6N5O2/c31-19-8-9-20(32)24(33)18(19)15-22(40-27(43)28(10-11-28)30(34,35)36)26(42)38-16-23-39-21-7-4-14-37-25(21)41(23)29(12-13-29)17-5-2-1-3-6-17/h1-9,14,22H,10-13,15-16H2,(H,38,42)(H,40,43)/t22-/m1/s1
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n/an/a 446n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233788
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES CC1(CC1)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H28F3N5O2/c1-28(13-14-28)27(39)36-23(16-20-10-5-6-11-21(20)29(30,31)32)26(38)34-17-24-35-22-12-7-15-33-25(22)37(24)18-19-8-3-2-4-9-19/h2-12,15,23H,13-14,16-18H2,1H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 476n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233792
PNG
((R)-tert-butyl 3-(2-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233787
PNG
((R)-N-(3-(2,6-difluorophenyl)-1-oxo-1-((3-(1-pheny...)
Show SMILES Fc1cccc(F)c1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H26F5N5O2/c31-20-8-4-9-21(32)19(20)16-23(39-27(42)28(11-12-28)30(33,34)35)26(41)37-17-24-38-22-10-5-15-36-25(22)40(24)29(13-14-29)18-6-2-1-3-7-18/h1-10,15,23H,11-14,16-17H2,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a 540n/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))
BDBM50233789
PNG
((R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)c1ccccc1)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C31H26F3N5O2/c32-31(33,34)24-15-8-7-14-23(24)18-26(38-29(40)22-12-5-2-6-13-22)30(41)36-19-27-37-25-16-9-17-35-28(25)39(27)20-21-10-3-1-4-11-21/h1-17,26H,18-20H2,(H,36,41)(H,38,40)/t26-/m1/s1
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n/an/a 552n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233776
PNG
((R)-tert-butyl 3-(2,6-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-24(17-20-21(31)11-7-12-22(20)32)27(38)34-18-25-35-23-13-8-16-33-26(23)37(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 685n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233779
PNG
((R)-tert-butyl 3-(4-fluoro-2-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-24(16-19-11-12-21(32)17-22(19)31(33,34)35)27(41)37-18-25-38-23-10-7-15-36-26(23)40(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15,17,24H,13-14,16,18H2,1-3H3,(H,37,41)(H,39,42)/t24-/m1/s1
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n/an/a 744n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233783
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O3/c1-29(2,3)42-28(41)38-24(18-20-10-7-8-13-22(20)31(32,33)34)27(40)36-19-25-37-23-14-9-17-35-26(23)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t24-/m1/s1
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n/an/a 793n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233765
PNG
((R)-tert-butyl 3-(3-fluoro-2-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-23(17-19-9-7-12-21(32)25(19)31(33,34)35)27(41)37-18-24-38-22-13-8-16-36-26(22)40(24)30(14-15-30)20-10-5-4-6-11-20/h4-13,16,23H,14-15,17-18H2,1-3H3,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a 806n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233765
PNG
((R)-tert-butyl 3-(3-fluoro-2-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-23(17-19-9-7-12-21(32)25(19)31(33,34)35)27(41)37-18-24-38-22-13-8-16-36-26(22)40(24)30(14-15-30)20-10-5-4-6-11-20/h4-13,16,23H,14-15,17-18H2,1-3H3,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a 810n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233783
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O3/c1-29(2,3)42-28(41)38-24(18-20-10-7-8-13-22(20)31(32,33)34)27(40)36-19-25-37-23-14-9-17-35-26(23)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t24-/m1/s1
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n/an/a 820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233785
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C34H27F6N5O3/c35-33(36,37)24-13-6-4-9-21(24)19-26(44-30(46)23-12-5-7-15-27(23)48-34(38,39)40)31(47)42-20-28-43-25-14-8-18-41-29(25)45(28)32(16-17-32)22-10-2-1-3-11-22/h1-15,18,26H,16-17,19-20H2,(H,42,47)(H,44,46)/t26-/m1/s1
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n/an/a 825n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233758
PNG
(CHEMBL253883 | tert-butyl (R)-1-((3-(1-cyclopropyl...)
Show SMILES CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C27H32F3N5O3/c1-16(17-11-12-17)35-22(33-20-10-7-13-31-23(20)35)15-32-24(36)21(34-25(37)38-26(2,3)4)14-18-8-5-6-9-19(18)27(28,29)30/h5-10,13,16-17,21H,11-12,14-15H2,1-4H3,(H,32,36)(H,34,37)/t16?,21-/m1/s1
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n/an/a 860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233782
PNG
((R)-tert-butyl 3-(2-fluorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32FN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 880n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233790
PNG
((R)-tert-butyl 1-oxo-1-((3-(2,2,3,3,3-pentafluorop...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H25F8N5O3/c1-22(2,3)41-21(40)37-17(11-14-7-4-5-8-15(14)24(28,29)30)20(39)35-12-18-36-16-9-6-10-34-19(16)38(18)13-23(26,27)25(31,32)33/h4-10,17H,11-13H2,1-3H3,(H,35,39)(H,37,40)/t17-/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233773
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES Fc1ccc(F)c(C[C@@H](NC(=O)C2(CC2)C(F)(F)F)C(=O)NCc2nc3cccnc3n2C2(CC2)c2ccccc2)c1F
Show InChI InChI=1S/C30H25F6N5O2/c31-19-8-9-20(32)24(33)18(19)15-22(40-27(43)28(10-11-28)30(34,35)36)26(42)38-16-23-39-21-7-4-14-37-25(21)41(23)29(12-13-29)17-5-2-1-3-6-17/h1-9,14,22H,10-13,15-16H2,(H,38,42)(H,40,43)/t22-/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233780
PNG
((R)-tert-butyl 1-((3-benzyl-3H-imidazo[4,5-b]pyrid...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O3/c1-28(2,3)40-27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233762
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O4/c1-29(2,3)43-28(41)38-23(18-20-10-7-8-14-24(20)42-31(32,33)34)27(40)36-19-25-37-22-13-9-17-35-26(22)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,23H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t23-/m1/s1
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n/an/a 985n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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))
BDBM50233794
PNG
(CHEMBL252018 | tert-butyl (R)-1-oxo-3-(2-(trifluor...)
Show SMILES CC(n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12)C(F)(F)F
Show InChI InChI=1S/C25H27F6N5O3/c1-14(24(26,27)28)36-19(34-17-10-7-11-32-20(17)36)13-33-21(37)18(35-22(38)39-23(2,3)4)12-15-8-5-6-9-16(15)25(29,30)31/h5-11,14,18H,12-13H2,1-4H3,(H,33,37)(H,35,38)/t14?,18-/m1/s1
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n/an/a>1.00E+3n/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))
BDBM50233758
PNG
(CHEMBL253883 | tert-butyl (R)-1-((3-(1-cyclopropyl...)
Show SMILES CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C27H32F3N5O3/c1-16(17-11-12-17)35-22(33-20-10-7-13-31-23(20)35)15-32-24(36)21(34-25(37)38-26(2,3)4)14-18-8-5-6-9-19(18)27(28,29)30/h5-10,13,16-17,21H,11-12,14-15H2,1-4H3,(H,32,36)(H,34,37)/t16?,21-/m1/s1
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n/an/a 1.00E+3n/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))
BDBM50233759
PNG
((R)-tert-butyl 3-(4-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-11-13-22(31)14-12-20)27(37)33-19-25-34-23-10-7-17-32-26(23)36(25)30(15-16-30)21-8-5-4-6-9-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 1.05E+3n/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))
BDBM50233768
PNG
((R)-1-methyl-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-...)
Show SMILES CC1(CC1)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H30F3N5O2/c1-29(13-14-29)28(41)38-24(18-20-8-5-6-11-22(20)31(32,33)34)27(40)36-19-25-37-23-12-7-17-35-26(23)39(25)30(15-16-30)21-9-3-2-4-10-21/h2-12,17,24H,13-16,18-19H2,1H3,(H,36,40)(H,38,41)/t24-/m1/s1
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n/an/a 1.20E+3n/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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233779
PNG
((R)-tert-butyl 3-(4-fluoro-2-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-24(16-19-11-12-21(32)17-22(19)31(33,34)35)27(41)37-18-25-38-23-10-7-15-36-26(23)40(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15,17,24H,13-14,16,18H2,1-3H3,(H,37,41)(H,39,42)/t24-/m1/s1
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n/an/a 1.24E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233762
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H32F3N5O4/c1-29(2,3)43-28(41)38-23(18-20-10-7-8-14-24(20)42-31(32,33)34)27(40)36-19-25-37-22-13-9-17-35-26(22)39(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,23H,15-16,18-19H2,1-3H3,(H,36,40)(H,38,41)/t23-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233772
PNG
(CHEMBL252037 | N-[(R)-1-[(3-benzyl-3H-imidazo[4,5-...)
Show SMILES CC(C)(C)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O2/c1-28(2,3)27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 1.46E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233777
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27F6N5O2/c32-30(33,34)21-10-5-4-7-19(21)17-23(41-27(44)28(12-13-28)31(35,36)37)26(43)39-18-24-40-22-11-6-16-38-25(22)42(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,39,43)(H,41,44)/t23-/m1/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233785
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C34H27F6N5O3/c35-33(36,37)24-13-6-4-9-21(24)19-26(44-30(46)23-12-5-7-15-27(23)48-34(38,39)40)31(47)42-20-28-43-25-14-8-18-41-29(25)45(28)32(16-17-32)22-10-2-1-3-11-22/h1-15,18,26H,16-17,19-20H2,(H,42,47)(H,44,46)/t26-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233787
PNG
((R)-N-(3-(2,6-difluorophenyl)-1-oxo-1-((3-(1-pheny...)
Show SMILES Fc1cccc(F)c1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H26F5N5O2/c31-20-8-4-9-21(32)19(20)16-23(39-27(42)28(11-12-28)30(33,34)35)26(41)37-17-24-38-22-10-5-15-36-25(22)40(24)29(13-14-29)18-6-2-1-3-7-18/h1-10,15,23H,11-14,16-17H2,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a 1.87E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233777
PNG
((R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidaz...)
Show SMILES FC(F)(F)c1ccccc1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27F6N5O2/c32-30(33,34)21-10-5-4-7-19(21)17-23(41-27(44)28(12-13-28)31(35,36)37)26(43)39-18-24-40-22-11-6-16-38-25(22)42(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,39,43)(H,41,44)/t23-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233763
PNG
((R)-tert-butyl 3-(2-chloro-5-fluorophenyl)-1-oxo-1...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31ClFN5O3/c1-29(2,3)40-28(39)36-24(17-19-16-21(32)11-12-22(19)31)27(38)34-18-25-35-23-10-7-15-33-26(23)37(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233770
PNG
((R)-tert-butyl 3-(3-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-9-7-12-22(31)17-20)27(37)33-19-25-34-23-13-8-16-32-26(23)36(25)30(14-15-30)21-10-5-4-6-11-21/h4-13,16-17,24H,14-15,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233764
PNG
((R)-tert-butyl 1-((3-(cyclopropylmethyl)-3H-imidaz...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC1CC1
Show InChI InChI=1S/C26H30F3N5O3/c1-25(2,3)37-24(36)33-20(13-17-7-4-5-8-18(17)26(27,28)29)23(35)31-14-21-32-19-9-6-12-30-22(19)34(21)15-16-10-11-16/h4-9,12,16,20H,10-11,13-15H2,1-3H3,(H,31,35)(H,33,36)/t20-/m1/s1
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n/an/a 2.43E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Voltage-gated sodium channel subunit alpha Nav1.8


(Homo sapiens (Human))
BDBM50233768
PNG
((R)-1-methyl-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-...)
Show SMILES CC1(CC1)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H30F3N5O2/c1-29(13-14-29)28(41)38-24(18-20-8-5-6-11-22(20)31(32,33)34)27(40)36-19-25-37-23-12-7-17-35-26(23)39(25)30(15-16-30)21-9-3-2-4-10-21/h2-12,17,24H,13-16,18-19H2,1H3,(H,36,40)(H,38,41)/t24-/m1/s1
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n/an/a 2.98E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.8 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233786
PNG
((R)-tert-butyl 3-(2-fluoro-6-(trifluoromethyl)phen...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C31H31F4N5O3/c1-29(2,3)43-28(42)39-24(17-20-21(31(33,34)35)11-7-12-22(20)32)27(41)37-18-25-38-23-13-8-16-36-26(23)40(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,37,41)(H,39,42)/t24-/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(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 3.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233766
PNG
((R)-tert-butyl 3-(2,3-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-23(17-19-9-7-12-21(31)25(19)32)27(38)34-18-24-35-22-13-8-16-33-26(22)37(24)30(14-15-30)20-10-5-4-6-11-20/h4-13,16,23H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233775
PNG
((R)-tert-butyl 3-(2-chloro-6-fluorophenyl)-1-oxo-1...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31ClFN5O3/c1-29(2,3)40-28(39)36-24(17-20-21(31)11-7-12-22(20)32)27(38)34-18-25-35-23-13-8-16-33-26(23)37(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233767
PNG
((R)-tert-butyl 1-oxo-3-phenyl-1-((3-(1-phenylcyclo...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H33N5O3/c1-29(2,3)38-28(37)34-24(19-21-11-6-4-7-12-21)27(36)32-20-25-33-23-15-10-18-31-26(23)35(25)30(16-17-30)22-13-8-5-9-14-22/h4-15,18,24H,16-17,19-20H2,1-3H3,(H,32,36)(H,34,37)/t24-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233776
PNG
((R)-tert-butyl 3-(2,6-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-24(17-20-21(31)11-7-12-22(20)32)27(38)34-18-25-35-23-13-8-16-33-26(23)37(25)30(14-15-30)19-9-5-4-6-10-19/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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))
BDBM50233756
PNG
((R)-tert-butyl 1-((3-isopropyl-3H-imidazo[4,5-b]py...)
Show SMILES CC(C)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C25H30F3N5O3/c1-15(2)33-20(31-18-11-8-12-29-21(18)33)14-30-22(34)19(32-23(35)36-24(3,4)5)13-16-9-6-7-10-17(16)25(26,27)28/h6-12,15,19H,13-14H2,1-5H3,(H,30,34)(H,32,35)/t19-/m1/s1
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n/an/a>1.00E+4n/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))
BDBM50233796
PNG
((R)-tert-butyl 1-((3H-imidazo[4,5-b]pyridin-2-yl)m...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2ncccc2[nH]1
Show InChI InChI=1S/C22H24F3N5O3/c1-21(2,3)33-20(32)29-16(11-13-7-4-5-8-14(13)22(23,24)25)19(31)27-12-17-28-15-9-6-10-26-18(15)30-17/h4-10,16H,11-12H2,1-3H3,(H,27,31)(H,29,32)(H,26,28,30)/t16-/m1/s1
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n/an/a>1.00E+4n/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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233782
PNG
((R)-tert-butyl 3-(2-fluorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32FN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233792
PNG
((R)-tert-butyl 3-(2-chlorophenyl)-1-oxo-1-((3-(1-p...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H32ClN5O3/c1-29(2,3)39-28(38)35-24(18-20-10-7-8-13-22(20)31)27(37)33-19-25-34-23-14-9-17-32-26(23)36(25)30(15-16-30)21-11-5-4-6-12-21/h4-14,17,24H,15-16,18-19H2,1-3H3,(H,33,37)(H,35,38)/t24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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))
BDBM50233793
PNG
((R)-tert-butyl 1-((3-methyl-3H-imidazo[4,5-b]pyrid...)
Show SMILES Cn1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C23H26F3N5O3/c1-22(2,3)34-21(33)30-17(12-14-8-5-6-9-15(14)23(24,25)26)20(32)28-13-18-29-16-10-7-11-27-19(16)31(18)4/h5-11,17H,12-13H2,1-4H3,(H,28,32)(H,30,33)/t17-/m1/s1
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n/an/a>1.00E+4n/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))
BDBM50117271
PNG
(1-(2,6-dimethylphenoxy)-2-propanolamine | 1-(2,6-d...)
Show SMILES CC(N)COc1c(C)cccc1C
Show InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
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n/an/a 1.10E+4n/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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233769
PNG
((R)-tert-butyl 3-(2,5-difluorophenyl)-1-oxo-1-((3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F2N5O3/c1-29(2,3)40-28(39)36-24(17-19-16-21(31)11-12-22(19)32)27(38)34-18-25-35-23-10-7-15-33-26(23)37(25)30(13-14-30)20-8-5-4-6-9-20/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,34,38)(H,36,39)/t24-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233784
PNG
((R)-N-(3-(2-chlorophenyl)-1-oxo-1-((3-(1-phenylcyc...)
Show SMILES FC(F)(F)C1(CC1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H27ClF3N5O2/c31-21-10-5-4-7-19(21)17-23(38-27(41)28(12-13-28)30(32,33)34)26(40)36-18-24-37-22-11-6-16-35-25(22)39(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,36,40)(H,38,41)/t23-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50233787
PNG
((R)-N-(3-(2,6-difluorophenyl)-1-oxo-1-((3-(1-pheny...)
Show SMILES Fc1cccc(F)c1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H26F5N5O2/c31-20-8-4-9-21(32)19(20)16-23(39-27(42)28(11-12-28)30(33,34)35)26(41)37-17-24-38-22-10-5-15-36-25(22)40(24)29(13-14-29)18-6-2-1-3-7-18/h1-10,15,23H,11-14,16-17H2,(H,37,41)(H,39,42)/t23-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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))
BDBM50003659
PNG
(5H-dibenzo[b,f]azepine-5-carboxamide | CARBAMAZEPI...)
Show SMILES NC(=O)N1c2ccccc2C=Cc2ccccc12
Show InChI InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
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n/an/a 2.20E+4n/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
* indicates data uncertainty>20%