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SMILES: CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1

InChI Key: InChIKey=XUCXIMYTIQZZHZ-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 145466   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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US Patent
n/an/a 4n/an/an/an/a7.425



Xenon Pharmaceuticals Inc.; Genentech, Inc.

US Patent


Assay Description
Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) was tritiated. Three tritiums were incorporated in plac...


US Patent US8952169 (2015)


BindingDB Entry DOI: 10.7270/Q2M04445
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
PDB

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n/an/a 2.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Rattus norvegicus)
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a 9n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a 260n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 2 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
PDB

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antibodypedia
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 1 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
PDB

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antibodypedia
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n/an/a 48n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 8 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a 49n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Mus musculus)
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM145466
PNG
(US8952169, 245)
Show SMILES CC1(COc2cc(F)c(cc2C2CC2)C(=O)NS(=O)(=O)C2CC2)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F3NO4S/c1-20(6-8-21(23,24)9-7-20)12-29-18-11-17(22)16(10-15(18)13-2-3-13)19(26)25-30(27,28)14-4-5-14/h10-11,13-14H,2-9,12H2,1H3,(H,25,26)
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US Patent
n/an/a 10n/an/an/an/an/a37



Xenon Pharmaceuticals Inc.; Genentech, Inc.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (NaV's), and all...


US Patent US8952169 (2015)


BindingDB Entry DOI: 10.7270/Q2M04445
More data for this
Ligand-Target Pair