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Compile Data Set for Download or QSAR

Found 4411 hits Enz. Inhib. hit(s) with Target = 'Sodium channel alpha subunit' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 alpha subunit


(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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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


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


(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


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


(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


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


(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


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


(Homo sapiens (Human))
BDBM185975
PNG
(US9163008, 64)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C20H17ClFN5O3/c1-10(18(23)28)25-17-9-15(19(24)29)26-20(27-17)11-2-5-13(6-3-11)30-16-7-4-12(21)8-14(16)22/h2-10H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)/t10-/s2
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US Patent
16n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50393023
PNG
(CHEMBL2152688)
Show SMILES CS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H22FN5O4S/c1-35(32,33)30-22(13-18-14-26-15-27-18)24(31)29-23-4-2-3-21(28-23)16-5-9-19(10-6-16)34-20-11-7-17(25)8-12-20/h2-12,14-15,22,30H,13H2,1H3,(H,26,27)(H,28,29,31)/t22-/m0/s1
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19n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM186023
PNG
(US9168255, 13t)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@@H](C2)Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1
Show InChI InChI=1/C29H29FN4O/c1-34-22-5-4-6-23(34)18-21(17-22)31-29-32-27-8-3-2-7-26(27)28(33-29)19-9-13-24(14-10-19)35-25-15-11-20(30)12-16-25/h2-3,7-16,21-23H,4-6,17-18H2,1H3,(H,31,32,33)/t21-,22+,23-
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20n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
After establishing the whole-cell configuration in voltage clamp mode, voltage protocols were run to establish the 1) test potential, 2) holding pote...


US Patent US9168255 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(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


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


(Homo sapiens (Human))
BDBM185953
PNG
(US9163008, 42)
Show SMILES C[C@@H](CO)Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1/C20H19FN4O3/c1-12(11-26)23-18-10-17(19(22)27)24-20(25-18)13-2-6-15(7-3-13)28-16-8-4-14(21)5-9-16/h2-10,12,26H,11H2,1H3,(H2,22,27)(H,23,24,25)/t12-/s2
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24n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM185925
PNG
(US9163008, 14)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C21H18F3N5O3/c1-11(18(25)30)27-17-10-16(19(26)31)28-20(29-17)12-2-6-14(7-3-12)32-15-8-4-13(5-9-15)21(22,23)24/h2-11H,1H3,(H2,25,30)(H2,26,31)(H,27,28,29)/t11-/s2
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24n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens)
BDBM50141067
PNG
(3-[4-(2,4-Difluoro-phenoxy)-phenyl]-pyrazole-1-car...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C16H11F2N3O2/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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25n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells


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


(Homo sapiens (Human))
BDBM50393021
PNG
(CHEMBL2152686)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H22FN5O3/c1-16(32)29-23(13-19-14-27-15-28-19)25(33)31-24-4-2-3-22(30-24)17-5-9-20(10-6-17)34-21-11-7-18(26)8-12-21/h2-12,14-15,23H,13H2,1H3,(H,27,28)(H,29,32)(H,30,31,33)/t23-/m0/s1
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25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM179918
PNG
(US9133131, 9)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1)[C@@H](O)CO
Show InChI InChI=1/C19H15ClFN3O4/c20-11-3-6-17(13(21)7-11)28-12-4-1-10(2-5-12)19-23-14(16(26)9-25)8-15(24-19)18(22)27/h1-8,16,25-26H,9H2,(H2,22,27)/t16-/s2
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US Patent
27n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system t...


US Patent US9133131 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50164039
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(bip...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens)
BDBM50141062
PNG
(3-[4-(4-Fluoro-phenoxy)-phenyl]-pyrazole-1-carboxy...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H12FN3O2/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21)
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31n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells


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


(Homo sapiens)
BDBM50141070
PNG
(3-[4-(4-Nitro-phenoxy)-phenyl]-pyrazole-1-carboxyl...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H12N4O4/c17-16(21)19-10-9-15(18-19)11-1-5-13(6-2-11)24-14-7-3-12(4-8-14)20(22)23/h1-10H,(H2,17,21)
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31n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells


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


(Homo sapiens)
BDBM50141072
PNG
(3-(4-Phenoxy-phenyl)-pyrazole-1-carboxylic acid am...)
Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H13N3O2/c17-16(20)19-11-10-15(18-19)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-11H,(H2,17,20)
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35n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells


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


(Homo sapiens (Human))
BDBM50349984
PNG
(CHEMBL1813048)
Show SMILES CC(=O)Nc1cccc(Nc2ncnc(n2)N2CCC(CC2)OCc2ccc(OC(F)(F)F)cc2)c1C
Show InChI InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
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35n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay


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


(Homo sapiens (Human))
BDBM196438
PNG
(US9212139, 35)
Show SMILES NC(Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12)C(N)=O
Show InChI InChI=1/C23H21N3O2/c24-21(23(25)27)14-16-15-26(22-9-5-4-8-20(16)22)17-10-12-19(13-11-17)28-18-6-2-1-3-7-18/h1-13,15,21H,14,24H2,(H2,25,27)
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40n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9212139 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human inactive state Nav1.7 by whole cell electrophysiology


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


(Homo sapiens (Human))
BDBM179916
PNG
(US9133131, 7)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)[C@@H](O)CO
Show InChI InChI=1/C19H15ClFN3O4/c20-11-3-6-13(21)17(7-11)28-12-4-1-10(2-5-12)19-23-14(16(26)9-25)8-15(24-19)18(22)27/h1-8,16,25-26H,9H2,(H2,22,27)/t16-/s2
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44n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system t...


US Patent US9133131 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM196458
PNG
(US9212139, 57)
Show SMILES N[C@H](CO)Cc1cn(-c2ccc(Oc3cccc(c3)C#N)cc2)c2ccccc12
Show InChI InChI=1S/C24H21N3O2/c25-14-17-4-3-5-22(12-17)29-21-10-8-20(9-11-21)27-15-18(13-19(26)16-28)23-6-1-2-7-24(23)27/h1-12,15,19,28H,13,16,26H2/t19-/m0/s1
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50n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9212139 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50164048
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(s1)-c1cccs1)c1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H31N3O4S3/c1-19(20-11-13-21(14-12-20)23-6-2-3-10-28(23)40(31,36)37)33-30(35)25-8-4-7-24(25)29(34)32-18-22-15-16-27(39-22)26-9-5-17-38-26/h2-3,5-6,9-17,19,24-25H,4,7-8,18H2,1H3,(H,32,34)(H,33,35)(H2,31,36,37)/t19?,24-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM185967
PNG
(US9163008, 56)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C20H17FN4O4/c1-11(18(22)26)28-17-10-16(19(23)27)24-20(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,26)(H2,23,27)/t11-/s2
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53n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM185918
PNG
(US9163008, 7)
Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1/C21H18FN5O3/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)20-26-17(19(23)28)11-18(27-20)25-16-9-10-24-21(16)29/h1-8,11,16H,9-10H2,(H2,23,28)(H,24,29)(H,25,26,27)/t16-/s2
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53n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM186009
PNG
(US9163008, 98)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C21H17F3N4O4/c1-11(18(25)29)31-17-10-16(19(26)30)27-20(28-17)12-2-6-14(7-3-12)32-15-8-4-13(5-9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,26,30)/t11-/s2
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54n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM185912
PNG
(US9163008, 1)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C20H18FN5O3/c1-11(18(22)27)24-17-10-16(19(23)28)25-20(26-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26)/t11-/s2
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57n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
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59n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM50164043
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM179910
PNG
(US9133131, 1)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO
Show InChI InChI=1/C19H16FN3O4/c20-12-3-7-14(8-4-12)27-13-5-1-11(2-6-13)19-22-15(17(25)10-24)9-16(23-19)18(21)26/h1-9,17,24-25H,10H2,(H2,21,26)/t17-/s2
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60n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system t...


US Patent US9133131 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM185949
PNG
(US9163008, 38)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C20H17ClFN5O3/c1-10(18(23)28)25-17-9-15(19(24)29)26-20(27-17)11-2-5-13(6-3-11)30-16-8-12(21)4-7-14(16)22/h2-10H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)/t10-/s2
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67n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM60788
PNG
(US9168255, 13k)
Show SMILES CN1CCN(CC1)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1
Show InChI InChI=1S/C25H23FN4O/c1-29-14-16-30(17-15-29)25-27-23-5-3-2-4-22(23)24(28-25)18-6-10-20(11-7-18)31-21-12-8-19(26)9-13-21/h2-13H,14-17H2,1H3
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70n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
After establishing the whole-cell configuration in voltage clamp mode, voltage protocols were run to establish the 1) test potential, 2) holding pote...


US Patent US9168255 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM196457
PNG
(US9212139, 54)
Show SMILES OC[C@@H](O)Cc1cn(-c2ccc(Oc3ccc(c(c3)C#N)C(F)(F)F)cc2)c2ccccc12
Show InChI InChI=1S/C25H19F3N2O3/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30/h1-10,12,14,19,31-32H,11,15H2/t19-/m0/s1
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70n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9212139 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
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75n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM185916
PNG
(US9163008, 5)
Show SMILES NC(=O)[C@@H]1CCCN1c1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1/C22H20FN5O3/c23-14-5-9-16(10-6-14)31-15-7-3-13(4-8-15)22-26-17(20(24)29)12-19(27-22)28-11-1-2-18(28)21(25)30/h3-10,12,18H,1-2,11H2,(H2,24,29)(H2,25,30)/t18-/s2
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78n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM186010
PNG
(US9163008, 99)
Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1/C21H17F3N6O3/c22-21(23,24)12-3-6-17(27-10-12)33-13-4-1-11(2-5-13)19-29-15(18(25)31)9-16(30-19)28-14-7-8-26-20(14)32/h1-6,9-10,14H,7-8H2,(H2,25,31)(H,26,32)(H,28,29,30)/t14-/s2
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83n/an/an/an/an/an/an/an/a



Purdue Pharma, L.P.

US Patent


Assay Description
For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and ...


US Patent US9163008 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50164070
PNG
((1S,2S)-2-[(2''-Trifluoromethyl-biphenyl-4-ylmethy...)
Show SMILES FC(F)(F)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H27F3N2OS2/c30-29(31,32)24-7-2-1-5-22(24)20-12-10-19(11-13-20)17-33-25-8-3-6-23(25)28(35)34-18-21-14-15-27(37-21)26-9-4-16-36-26/h1-2,4-5,7,9-16,23,25,33H,3,6,8,17-18H2,(H,34,35)/t23-,25-/m0/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
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113n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM186041
PNG
(US9168255, 5)
Show SMILES NC(=O)c1nc(-c2ccc(Oc3ccccc3)cc2)c2ccccc2n1
Show InChI InChI=1S/C21H15N3O2/c22-20(25)21-23-18-9-5-4-8-17(18)19(24-21)14-10-12-16(13-11-14)26-15-6-2-1-3-7-15/h1-13H,(H2,22,25)
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120n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
After establishing the whole-cell configuration in voltage clamp mode, voltage protocols were run to establish the 1) test potential, 2) holding pote...


US Patent US9168255 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
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130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM50164042
PNG
((1S,2S)-2-[(2''-Methyl-biphenyl-4-ylmethyl)-amino]...)
Show SMILES Cc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H30N2OS2/c1-20-6-2-3-7-24(20)22-13-11-21(12-14-22)18-30-26-9-4-8-25(26)29(32)31-19-23-15-16-28(34-23)27-10-5-17-33-27/h2-3,5-7,10-17,25-26,30H,4,8-9,18-19H2,1H3,(H,31,32)/t25-,26-/m0/s1
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM179911
PNG
(US9133131, 2)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@@H](O)CO
Show InChI InChI=1/C19H16FN3O4/c20-12-3-7-14(8-4-12)27-13-5-1-11(2-6-13)19-22-15(17(25)10-24)9-16(23-19)18(21)26/h1-9,17,24-25H,10H2,(H2,21,26)/t17-/s2
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139n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system t...


US Patent US9133131 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50166790
PNG
(CHEMBL364912 | {2-[2-(4-Chloro-phenyl)-thiazol-4-y...)
Show SMILES COc1cccc(C(=O)N2CCCC2)c1OCc1csc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN2O3S/c1-27-19-6-4-5-18(22(26)25-11-2-3-12-25)20(19)28-13-17-14-29-21(24-17)15-7-9-16(23)10-8-15/h4-10,14H,2-3,11-13H2,1H3
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Re...


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


(Homo sapiens (Human))
BDBM50164058
PNG
(CHEMBL360307 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C30H25N3O4S3/c31-40(36,37)28-10-4-3-6-23(28)21-13-11-20(12-14-21)18-32-29(34)24-7-1-2-8-25(24)30(35)33-19-22-15-16-27(39-22)26-9-5-17-38-26/h1-17H,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37)
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM50164067
PNG
((1S,2S)-2-[(2''-Methanesulfonyl-biphenyl-4-ylmethy...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H30N2O3S3/c1-37(33,34)28-10-3-2-6-23(28)21-13-11-20(12-14-21)18-30-25-8-4-7-24(25)29(32)31-19-22-15-16-27(36-22)26-9-5-17-35-26/h2-3,5-6,9-17,24-25,30H,4,7-8,18-19H2,1H3,(H,31,32)/t24-,25-/m0/s1
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
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143n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


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


(Homo sapiens (Human))
BDBM179920
PNG
(US9133131, 11)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(c(c2)[N+]#[C-])C(F)(F)F)cc1)[C@H](O)CO
Show InChI InChI=1/C21H15F3N4O4/c1-26-15-8-13(6-7-14(15)21(22,23)24)32-12-4-2-11(3-5-12)20-27-16(18(30)10-29)9-17(28-20)19(25)31/h2-9,18,29-30H,10H2,(H2,25,31)/t18-/s2
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US Patent
147n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system t...


US Patent US9133131 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50164047
PNG
(CHEMBL361097 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C26H25N3O4S3/c27-36(32,33)24-6-2-1-4-21(24)19-9-7-18(8-10-19)16-28-25(30)13-14-26(31)29-17-20-11-12-23(35-20)22-5-3-15-34-22/h1-12,15H,13-14,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


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


(Homo sapiens (Human))
BDBM50164047
PNG
(CHEMBL361097 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C26H25N3O4S3/c27-36(32,33)24-6-2-1-4-21(24)19-9-7-18(8-10-19)16-28-25(30)13-14-26(31)29-17-20-11-12-23(35-20)22-5-3-15-34-22/h1-12,15H,13-14,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of peripheral nerve sodium channel NaV1.7


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


(Homo sapiens)
BDBM50141065
PNG
(3-[4-(4-Fluoro-phenoxy)-phenyl]-pyrazole-1-carboxy...)
Show SMILES CNC(=O)n1ccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H14FN3O2/c1-19-17(22)21-11-10-16(20-21)12-2-6-14(7-3-12)23-15-8-4-13(18)5-9-15/h2-11H,1H3,(H,19,22)
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150n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
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