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PubMed code 19674896

Compile data set for download or QSAR
Found 12 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))
BDBM50301551
PNG
(CHEMBL568327 | trans-methyl 4-(3-(2-(4-(trifluorom...)
Show SMILES COC(=O)c1ccc(cc1)C1CC(=NO1)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H25F3N2O5/c1-33-24(32)17-9-7-16(8-10-17)22-13-21(30-35-22)19-3-2-4-20(19)23(31)29-14-15-5-11-18(12-6-15)34-25(26,27)28/h5-12,19-20,22H,2-4,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301549
PNG
(CHEMBL567884 | trans-2-(5-(4-chlorophenyl)-4,5-dih...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H22ClF3N2O3/c24-16-8-6-15(7-9-16)21-12-20(29-32-21)18-2-1-3-19(18)22(30)28-13-14-4-10-17(11-5-14)31-23(25,26)27/h4-11,18-19,21H,1-3,12-13H2,(H,28,30)/t18-,19-,21?/m1/s1
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n/an/a 430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301550
PNG
(CHEMBL568105 | trans-2-(5-(3-chlorophenyl)-4,5-dih...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C23H22ClF3N2O3/c24-16-4-1-3-15(11-16)21-12-20(29-32-21)18-5-2-6-19(18)22(30)28-13-14-7-9-17(10-8-14)31-23(25,26)27/h1,3-4,7-11,18-19,21H,2,5-6,12-13H2,(H,28,30)/t18-,19-,21?/m1/s1
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301548
PNG
(CHEMBL568102 | trans-N-(4-(trifluoromethoxy)benzyl...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C2)c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H22F6N2O4/c25-23(26,27)34-16-8-4-14(5-9-16)13-31-22(33)19-3-1-2-18(19)20-12-21(36-32-20)15-6-10-17(11-7-15)35-24(28,29)30/h4-11,18-19,21H,1-3,12-13H2,(H,31,33)/t18-,19-,21?/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301546
PNG
(CHEMBL568322 | trans-2-(5-phenyl-4,5-dihydrooxazol...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NCC(O2)c2ccccc2)cc1
Show InChI InChI=1S/C23H23F3N2O3/c24-23(25,26)31-17-11-9-15(10-12-17)13-27-21(29)18-7-4-8-19(18)22-28-14-20(30-22)16-5-2-1-3-6-16/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2,(H,27,29)/t18-,19-,20?/m1/s1
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n/an/a 620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301552
PNG
(CHEMBL585731 | trans-methyl 3-(3-(2-(4-(trifluorom...)
Show SMILES COC(=O)c1cccc(c1)C1CC(=NO1)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H25F3N2O5/c1-33-24(32)17-5-2-4-16(12-17)22-13-21(30-35-22)19-6-3-7-20(19)23(31)29-14-15-8-10-18(11-9-15)34-25(26,27)28/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
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n/an/a 710n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301547
PNG
(CHEMBL569285 | trans-2-(5-phenyl-4,5-dihydroisoxaz...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C2)c2ccccc2)cc1
Show InChI InChI=1S/C23H23F3N2O3/c24-23(25,26)30-17-11-9-15(10-12-17)14-27-22(29)19-8-4-7-18(19)20-13-21(31-28-20)16-5-2-1-3-6-16/h1-3,5-6,9-12,18-19,21H,4,7-8,13-14H2,(H,27,29)/t18-,19-,21?/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50178861
PNG
((1R,2R)-N1-methyl-N1-((2'-sulfamoylbiphenyl-4-yl)m...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H30F3N3O5S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)41(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)40-29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301545
PNG
(CHEMBL565327 | trans-2-(4-(4-chlorophenyl)-4,5-dih...)
Show SMILES FC(F)(F)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NC(CO2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H22ClF3N2O3/c24-16-8-6-15(7-9-16)20-13-31-22(29-20)19-3-1-2-18(19)21(30)28-12-14-4-10-17(11-5-14)32-23(25,26)27/h4-11,18-20H,1-3,12-13H2,(H,28,30)/t18-,19-,20?/m1/s1
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n/an/a 970n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301553
PNG
(CHEMBL584716 | trans-2-(5-methyl-5-phenyl-4,5-dihy...)
Show SMILES CC1(CC(=NO1)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccc1
Show InChI InChI=1S/C24H25F3N2O3/c1-23(17-6-3-2-4-7-17)14-21(29-32-23)19-8-5-9-20(19)22(30)28-15-16-10-12-18(13-11-16)31-24(25,26)27/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,28,30)/t19-,20-,23?/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
Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301555
PNG
(CHEMBL572352 | trans-N-(4-isopropoxybenzyl)-2-(5-m...)
Show SMILES CC(C)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C)(C2)c2ccccc2)cc1
Show InChI InChI=1S/C26H32N2O3/c1-18(2)30-21-14-12-19(13-15-21)17-27-25(29)23-11-7-10-22(23)24-16-26(3,31-28-24)20-8-5-4-6-9-20/h4-6,8-9,12-15,18,22-23H,7,10-11,16-17H2,1-3H3,(H,27,29)/t22-,23-,26?/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50301554
PNG
(CHEMBL584719 | trans-2-(5-methyl-5-phenyl-4,5-dihy...)
Show SMILES CC1(CC(=NO1)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C24H25F3N2O2/c1-23(17-6-3-2-4-7-17)14-21(29-31-23)19-8-5-9-20(19)22(30)28-15-16-10-12-18(13-11-16)24(25,26)27/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,28,30)/t19-,20-,23?/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5329-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.125
BindingDB Entry DOI: 10.7270/Q2RF5V3H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%