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Compile Data Set for Download or QSAR

Found 8509 hits Enz. Inhib. hit(s) with Target = 'Sodium channel protein type IX alpha subunit'   
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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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
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
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
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
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185975
PNG
(US9163008, 64 | US9656968, Compound 64)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1)C(N)=O)C(N)=O |r|
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/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185975
PNG
(US9163008, 64 | US9656968, Compound 64)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1)C(N)=O)C(N)=O |r|
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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16n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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 |r|
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

Curated by ChEMBL


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


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309353
PNG
((S)-N-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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19n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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 |r,THB:10:8:1:3.4.5,0:1:7.9.8:3.4.5|
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 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 |w:7.8,t:1|
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
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185925
PNG
(US9163008, 14 | US9656968, Compound 14)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O |r|
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



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185953
PNG
(US9163008, 42 | US9656968, Compound 42)
Show SMILES C[C@@H](CO)Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O |r|
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



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185925
PNG
(US9163008, 14 | US9656968, Compound 14)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O |r|
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/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185953
PNG
(US9163008, 42 | US9656968, Compound 42)
Show SMILES C[C@@H](CO)Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O |r|
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/a7.4n/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 protein type 9 subunit alpha


(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 |r|
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

Curated by ChEMBL


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


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309347
PNG
((S)-2-acetamido-N-(6-(4-(4-fluorophenoxy)phenyl)py...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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25n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM179918
PNG
(US9133131, 9)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1)[C@@H](O)CO |r|
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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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 protein type 9 subunit alpha


(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)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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


J Med Chem 54: 4427-45 (2011)


Article DOI: 10.1021/jm200018k
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM196438
PNG
(US10202344, Compound 35 | 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/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM196438
PNG
(US10202344, Compound 35 | 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




US Patent US10202344 (2019)

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


(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


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336803
PNG
((S)-2-(4-(4-chloro-2-fluoro- phenoxy)phenyl)-6-(((...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1
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41n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM179916
PNG
(US9133131, 7)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)[C@@H](O)CO |r|
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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM309373
PNG
((S)-2-Amino-N-{6-[4-(4-fluoro-phenoxy)-phenyl]-pri...)
Show SMILES N[C@@H](CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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46n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336823
PNG
(6-(((2S,3R)-2-carbamoyl-3- hydroxypyrrolidin-1-yl)...)
Show SMILES NC(=O)[C@@H]1[C@H](O)CCN1Cc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O |r|
PDB

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46n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM196458
PNG
(US10202344, Compound 57 | 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/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM196458
PNG
(US10202344, Compound 57 | 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




US Patent US10202344 (2019)

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


(Homo sapiens (Human))
BDBM185967
PNG
(US9163008, 56 | US9656968, Compound 56)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O |r|
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
PDB

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53n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185918
PNG
(US9163008, 7 | US9656968, Compound 7)
Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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53n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185967
PNG
(US9163008, 56 | US9656968, Compound 56)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O |r|
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
PDB

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53n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185918
PNG
(US9163008, 7 | US9656968, Compound 7)
Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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53n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM186009
PNG
(US9163008, 98 | US9656968, Compound 98)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O |r|
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
PDB

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54n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM186009
PNG
(US9163008, 98 | US9656968, Compound 98)
Show SMILES C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O |r|
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
PDB

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54n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185912
PNG
(US9163008, 1 | US9656968, Compound 1)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O |r|
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
PDB

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57n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185912
PNG
(US9163008, 1 | US9656968, Compound 1)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O)C(N)=O |r|
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
PDB

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57n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683 | US9656959, Example 7)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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59n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683 | US9656959, Example 7)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336819
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F |t:19|
PDB

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59n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM179910
PNG
(US9133131, 1)
Show SMILES NC(=O)c1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)CO |r|
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
PDB

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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 protein type 9 subunit alpha


(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
PDB

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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)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185949
PNG
(US9163008, 38 | US9656968, Compound 38)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)C(N)=O)C(N)=O |r|
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
PDB

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67n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185949
PNG
(US9163008, 38 | US9656968, Compound 38)
Show SMILES C[C@H](Nc1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)C(N)=O)C(N)=O |r|
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
PDB

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US Patent
67n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM196457
PNG
(US10202344, Compound 54 | 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
PDB

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70n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US10202344 (2019)

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


(Homo sapiens (Human))
BDBM196457
PNG
(US10202344, Compound 54 | 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
PDB

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70n/an/an/an/an/an/a7.4n/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 protein type 9 subunit alpha


(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
PDB

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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 protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685 | US9656959, Example 13)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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Article
75n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685 | US9656959, Example 13)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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
PDB

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75n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM185916
PNG
(US9163008, 5 | US9656968, Compound 5)
Show SMILES NC(=O)[C@@H]1CCCN1c1cc(nc(n1)-c1ccc(Oc2ccc(F)cc2)cc1)C(N)=O |r|
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
PDB

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78n/an/an/an/an/an/an/an/a



TBA

US Patent




US Patent US9656968 (2017)


Article DOI: 10.1021/jm050458h
More data for this
Ligand-Target Pair
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