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PubMed code 20709552

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


(Homo sapiens (Human))
BDBM50325819
PNG
((Z)-5-((2'-(trifluoromethoxy)biphenyl-3-yl)methyle...)
Show SMILES OC1=NC(=O)C(S1)=Cc1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H10F3NO3S/c18-17(19,20)24-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14-15(22)21-16(23)25-14/h1-9H,(H,21,22,23)
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Nav1.7


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50141073
PNG
((E)-2-(4-(4-fluorophenoxy)benzylidene)hydrazinecar...)
Show SMILES NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H12FN3O2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Nav1.7


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325764
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...)
Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by electrophysiology assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325818
PNG
(2-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-4-c...)
Show SMILES NC(=O)c1csc(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)16-22-13(9-25-16)15(21)23/h1-9H,(H2,21,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by electrophysiology assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325805
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-20-10-21-15/h1-10H,(H,20,21)
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n/an/a<50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325805
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-20-10-21-15/h1-10H,(H,20,21)
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n/an/a<50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325805
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-20-10-21-15/h1-10H,(H,20,21)
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n/an/a<50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325805
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-20-10-21-15/h1-10H,(H,20,21)
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by electrophysiology assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325764
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...)
Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)
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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 Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325818
PNG
(2-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-4-c...)
Show SMILES NC(=O)c1csc(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)16-22-13(9-25-16)15(21)23/h1-9H,(H2,21,23)
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325817
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES NC(=O)c1nc(c[nH]1)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N3O/c18-17(19,20)13-7-2-1-6-12(13)10-4-3-5-11(8-10)14-9-22-16(23-14)15(21)24/h1-9H,(H2,21,24)(H,22,23)
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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 Nav1.7 by electrophysiology assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325812
PNG
(5-methyl-4-(2'-(trifluoromethoxy)biphenyl-3-yl)thi...)
Show SMILES Cc1sc(nc1-c1cccc(c1)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F3N2O2S/c1-10-15(23-17(26-10)16(22)24)12-6-4-5-11(9-12)13-7-2-3-8-14(13)25-18(19,20)21/h2-9H,1H3,(H2,22,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325808
PNG
(4-(6-fluoro-2'-(trifluoromethoxy)biphenyl-3-yl)-1-...)
Show SMILES Cn1cc(nc1C(N)=O)-c1ccc(F)c(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C18H13F4N3O2/c1-25-9-14(24-17(25)16(23)26)10-6-7-13(19)12(8-10)11-4-2-3-5-15(11)27-18(20,21)22/h2-9H,1H3,(H2,23,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325813
PNG
(2-(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazol-2...)
Show SMILES NC(=O)Cc1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C18H13F3N2O2S/c19-18(20,21)25-15-7-2-1-6-13(15)11-4-3-5-12(8-11)14-10-26-17(23-14)9-16(22)24/h1-8,10H,9H2,(H2,22,24)
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n/an/a 620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325816
PNG
(2-(1H-imidazol-2-yl)-4-(2'-(trifluoromethoxy)biphe...)
Show SMILES FC(F)(F)Oc1ccccc1-c1cccc(c1)-c1csc(n1)-c1ncc[nH]1
Show InChI InChI=1S/C19H12F3N3OS/c20-19(21,22)26-16-7-2-1-6-14(16)12-4-3-5-13(10-12)15-11-27-18(25-15)17-23-8-9-24-17/h1-11H,(H,23,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325807
PNG
(1-methyl-4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-...)
Show SMILES Cn1cc(nc1C(N)=O)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O/c1-24-10-15(23-17(24)16(22)25)12-6-4-5-11(9-12)13-7-2-3-8-14(13)18(19,20)21/h2-10H,1H3,(H2,22,25)
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n/an/a 1.25E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325815
PNG
(2-(pyrazin-2-yl)-4-(2'-(trifluoromethoxy)biphenyl-...)
Show SMILES FC(F)(F)Oc1ccccc1-c1cccc(c1)-c1csc(n1)-c1cnccn1
Show InChI InChI=1S/C20H12F3N3OS/c21-20(22,23)27-18-7-2-1-6-15(18)13-4-3-5-14(10-13)17-12-28-19(26-17)16-11-24-8-9-25-16/h1-12H
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n/an/a 1.26E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325811
PNG
(CHEMBL1224725 | N,N-dimethyl-4-(2'-(trifluorometho...)
Show SMILES CN(C)C(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C19H15F3N2O2S/c1-24(2)18(25)17-23-15(11-27-17)13-7-5-6-12(10-13)14-8-3-4-9-16(14)26-19(20,21)22/h3-11H,1-2H3
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n/an/a 1.37E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325814
PNG
((4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazol-2-y...)
Show SMILES OCc1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H12F3NO2S/c18-17(19,20)23-15-7-2-1-6-13(15)11-4-3-5-12(8-11)14-10-24-16(9-22)21-14/h1-8,10,22H,9H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325802
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)oxazole | CH...)
Show SMILES FC(F)(F)Oc1ccccc1-c1cccc(c1)-c1cocn1
Show InChI InChI=1S/C16H10F3NO2/c17-16(18,19)22-15-7-2-1-6-13(15)11-4-3-5-12(8-11)14-9-21-10-20-14/h1-10H
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n/an/a 1.94E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325805
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-20-10-21-15/h1-10H,(H,20,21)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325803
PNG
(2-methyl-4-(2'-(trifluoromethoxy)biphenyl-3-yl)oxa...)
Show SMILES Cc1nc(co1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H12F3NO2/c1-11-21-15(10-22-11)13-6-4-5-12(9-13)14-7-2-3-8-16(14)23-17(18,19)20/h2-10H,1H3
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n/an/a 2.14E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325809
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole | C...)
Show SMILES FC(F)(F)Oc1ccccc1-c1cccc(c1)-c1cscn1
Show InChI InChI=1S/C16H10F3NOS/c17-16(18,19)21-15-7-2-1-6-13(15)11-4-3-5-12(8-11)14-9-22-10-20-14/h1-10H
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n/an/a 2.16E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325804
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)oxazole-2-ca...)
Show SMILES NC(=O)c1nc(co1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O3/c18-17(19,20)25-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-24-16(22-13)15(21)23/h1-9H,(H2,21,23)
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n/an/a 2.36E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325806
PNG
(5-chloro-4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-...)
Show SMILES NC(=O)c1nc(c(Cl)[nH]1)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H11ClF3N3O/c18-14-13(23-16(24-14)15(22)25)10-5-3-4-9(8-10)11-6-1-2-7-12(11)17(19,20)21/h1-8H,(H2,22,25)(H,23,24)
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n/an/a 2.77E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325810
PNG
(2-methyl-4-(2'-(trifluoromethoxy)biphenyl-3-yl)thi...)
Show SMILES Cc1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H12F3NOS/c1-11-21-15(10-23-11)13-6-4-5-12(9-13)14-7-2-3-8-16(14)22-17(18,19)20/h2-10H,1H3
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n/an/a 2.99E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325801
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)oxazole | CHE...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc(c1)-c1cocn1
Show InChI InChI=1S/C16H10F3NO/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-21-10-20-15/h1-10H
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n/an/a 5.31E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by voltage ion probe reader based FRET assay


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325818
PNG
(2-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-4-c...)
Show SMILES NC(=O)c1csc(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)16-22-13(9-25-16)15(21)23/h1-9H,(H2,21,23)
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n/an/a 8.79E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325764
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...)
Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325764
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...)
Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325817
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES NC(=O)c1nc(c[nH]1)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N3O/c18-17(19,20)13-7-2-1-6-12(13)10-4-3-5-11(8-10)14-9-22-16(23-14)15(21)24/h1-9H,(H2,21,24)(H,22,23)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325817
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES NC(=O)c1nc(c[nH]1)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N3O/c18-17(19,20)13-7-2-1-6-12(13)10-4-3-5-11(8-10)14-9-22-16(23-14)15(21)24/h1-9H,(H2,21,24)(H,22,23)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325817
PNG
(4-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-imidazole...)
Show SMILES NC(=O)c1nc(c[nH]1)-c1cccc(c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N3O/c18-17(19,20)13-7-2-1-6-12(13)10-4-3-5-11(8-10)14-9-22-16(23-14)15(21)24/h1-9H,(H2,21,24)(H,22,23)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325764
PNG
(4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...)
Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)
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n/an/a 4.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325818
PNG
(2-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-4-c...)
Show SMILES NC(=O)c1csc(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)16-22-13(9-25-16)15(21)23/h1-9H,(H2,21,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325818
PNG
(2-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-4-c...)
Show SMILES NC(=O)c1csc(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)16-22-13(9-25-16)15(21)23/h1-9H,(H2,21,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5536-40 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.064
BindingDB Entry DOI: 10.7270/Q2FB535G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%