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PubMed code 20709545

Compile data set for download or QSAR
Found 31 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))
BDBM50325767
PNG
(3-(2'-chlorobiphenyl-3-yl)-1H-pyrazole-1-carboxami...)
Show SMILES NC(=O)n1ccc(n1)-c1cccc(c1)-c1ccccc1Cl
Show InChI InChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)11-4-3-5-12(10-11)15-8-9-20(19-15)16(18)21/h1-10H,(H2,18,21)
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PubMed
0.0180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325766
PNG
(3-(2'-chlorobiphenyl-4-yl)-1H-pyrazole-1-carboxami...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(cc1)-c1ccccc1Cl
Show InChI InChI=1S/C16H12ClN3O/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21)
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0.111n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325765
PNG
(3-(4-(4-chloro-2-fluorophenoxy)phenyl)-1H-pyrazole...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1
Show InChI InChI=1S/C16H11ClFN3O2/c17-11-3-6-15(13(18)9-11)23-12-4-1-10(2-5-12)14-7-8-21(20-14)16(19)22/h1-9H,(H2,19,22)
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
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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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325779
PNG
(1-(2',6'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1c(cccc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-8-15(17(26)29)27-28(10)12-5-2-4-11(9-12)16-13(18(20,21)22)6-3-7-14(16)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325769
PNG
(1-(2'-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole...)
Show SMILES NC(=O)c1ccn(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H12F3N3O2/c18-17(19,20)25-15-7-2-1-6-13(15)11-4-3-5-12(10-11)23-9-8-14(22-23)16(21)24/h1-10H,(H2,21,24)
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325778
PNG
(1-(2'-fluoro-6'-(trifluoromethyl)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1c(F)cccc1C(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F4N3O/c1-10-8-15(17(23)26)24-25(10)12-5-2-4-11(9-12)16-13(18(20,21)22)6-3-7-14(16)19/h2-9H,1H3,(H2,23,26)
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325770
PNG
(5-amino-1-(2'-(trifluoromethoxy)biphenyl-3-yl)-1H-...)
Show SMILES NC(=O)c1cc(N)n(n1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H13F3N4O2/c18-17(19,20)26-14-7-2-1-6-12(14)10-4-3-5-11(8-10)24-15(21)9-13(23-24)16(22)25/h1-9H,21H2,(H2,22,25)
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n/an/a 111n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325781
PNG
(5-methyl-1-(2'-(2,2,3,3,3-pentafluoropropoxy)biphe...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1OCC(F)(F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C20H16F5N3O2/c1-12-9-16(18(26)29)27-28(12)14-6-4-5-13(10-14)15-7-2-3-8-17(15)30-11-19(21,22)20(23,24)25/h2-10H,11H2,1H3,(H2,26,29)
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n/an/a 128n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325782
PNG
(1-(6-fluoro-2'-(trifluoromethoxy)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1ccc(F)c(c1)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F4N3O2/c1-10-8-15(17(23)26)24-25(10)11-6-7-14(19)13(9-11)12-4-2-3-5-16(12)27-18(20,21)22/h2-9H,1H3,(H2,23,26)
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n/an/a 162n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325774
PNG
(5-methyl-1-(2'-(trifluoromethyl)biphenyl-3-yl)-1H-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1C(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H14F3N3O/c1-11-9-16(17(22)25)23-24(11)13-6-4-5-12(10-13)14-7-2-3-8-15(14)18(19,20)21/h2-10H,1H3,(H2,22,25)
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n/an/a 163n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325780
PNG
(5-methyl-1-(2'-(2,2,2-trifluoroethoxy)biphenyl-3-y...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1OCC(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H16F3N3O2/c1-12-9-16(18(23)26)24-25(12)14-6-4-5-13(10-14)15-7-2-3-8-17(15)27-11-19(20,21)22/h2-10H,11H2,1H3,(H2,23,26)
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n/an/a 187n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325783
PNG
(1-(4-fluoro-2'-(trifluoromethoxy)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1cc(ccc1F)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F4N3O2/c1-10-8-14(17(23)26)24-25(10)15-9-11(6-7-13(15)19)12-4-2-3-5-16(12)27-18(20,21)22/h2-9H,1H3,(H2,23,26)
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n/an/a 222n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325771
PNG
(5-methyl-1-(2'-(trifluoromethoxy)biphenyl-3-yl)-1H...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H14F3N3O2/c1-11-9-15(17(22)25)23-24(11)13-6-4-5-12(10-13)14-7-2-3-8-16(14)26-18(19,20)21/h2-10H,1H3,(H2,22,25)
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n/an/a 224n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325776
PNG
(1-(4'-chloro-2'-(trifluoromethyl)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(Cl)cc1C(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13ClF3N3O/c1-10-7-16(17(23)26)24-25(10)13-4-2-3-11(8-13)14-6-5-12(19)9-15(14)18(20,21)22/h2-9H,1H3,(H2,23,26)
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n/an/a 243n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325763
PNG
(1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-9-12(18(20,21)22)5-6-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 272n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325784
PNG
(1-(2',6-bis(trifluoromethoxy)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1ccc(OC(F)(F)F)c(c1)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O3/c1-10-8-14(17(26)29)27-28(10)11-6-7-16(31-19(23,24)25)13(9-11)12-4-2-3-5-15(12)30-18(20,21)22/h2-9H,1H3,(H2,26,29)
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n/an/a 373n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325777
PNG
(1-(5'-fluoro-2'-(trifluoromethyl)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cc(F)ccc1C(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F4N3O/c1-10-7-16(17(23)26)24-25(10)13-4-2-3-11(8-13)14-9-12(19)5-6-15(14)18(20,21)22/h2-9H,1H3,(H2,23,26)
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n/an/a 412n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 426n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325768
PNG
(3-(2'-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole...)
Show SMILES NC(=O)c1cc(n[nH]1)-c1cccc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H12F3N3O2/c18-17(19,20)25-15-7-2-1-6-12(15)10-4-3-5-11(8-10)13-9-14(16(21)24)23-22-13/h1-9H,(H2,21,24)(H,22,23)
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n/an/a 508n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325773
PNG
(1-(2'-chlorobiphenyl-3-yl)-5-methyl-1H-pyrazole-3-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1Cl)C(N)=O
Show InChI InChI=1S/C17H14ClN3O/c1-11-9-16(17(19)22)20-21(11)13-6-4-5-12(10-13)14-7-2-3-8-15(14)18/h2-10H,1H3,(H2,19,22)
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n/an/a 738n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325775
PNG
(1-(3'-fluoro-2'-(trifluoromethyl)biphenyl-3-yl)-5-...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cccc(F)c1C(F)(F)F)C(N)=O
Show InChI InChI=1S/C18H13F4N3O/c1-10-8-15(17(23)26)24-25(10)12-5-2-4-11(9-12)13-6-3-7-14(19)16(13)18(20,21)22/h2-9H,1H3,(H2,23,26)
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n/an/a 781n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325785
PNG
(5-methyl-1-(2'-phenoxybiphenyl-3-yl)-1H-pyrazole-3...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccccc1Oc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H19N3O2/c1-16-14-21(23(24)27)25-26(16)18-9-7-8-17(15-18)20-12-5-6-13-22(20)28-19-10-3-2-4-11-19/h2-15H,1H3,(H2,24,27)
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n/an/a 875n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325772
PNG
(5-tert-butyl-1-(2'-(trifluoromethoxy)biphenyl-3-yl...)
Show SMILES CC(C)(C)c1cc(nn1-c1cccc(c1)-c1ccccc1OC(F)(F)F)C(N)=O
Show InChI InChI=1S/C21H20F3N3O2/c1-20(2,3)18-12-16(19(25)28)26-27(18)14-8-6-7-13(11-14)15-9-4-5-10-17(15)29-21(22,23)24/h4-12H,1-3H3,(H2,25,28)
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n/an/a 1.37E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325763
PNG
(1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-9-12(18(20,21)22)5-6-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of human PXR by induction assay


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325763
PNG
(1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-9-12(18(20,21)22)5-6-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325763
PNG
(1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-9-12(18(20,21)22)5-6-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a 5.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%