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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50040350   
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))
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
BindingDB Entry DOI: 10.7270/Q2J967G4
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
BindingDB Entry DOI: 10.7270/Q2J967G4
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
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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
BindingDB Entry DOI: 10.7270/Q2J967G4
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
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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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690 | US9656959, Example 60)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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

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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682 | US9656959, Example 4)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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

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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
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

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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393016
PNG
(CHEMBL2152681 | US9656959, Example 3)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
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194n/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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393024
PNG
(CHEMBL2152689 | US9656959, Example 54)
Show SMILES OC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H21FN4O4/c27-18-9-13-20(14-10-18)35-19-11-7-17(8-12-19)21-5-3-6-24(29-21)31-26(34)23(16-32)30-25(33)22-4-1-2-15-28-22/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
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195n/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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393022
PNG
(CHEMBL2152687)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C3CC3)n2)cc1 |r|
Show InChI InChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1
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206n/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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393019
PNG
(CHEMBL2152684 | US9656959, Example 12)
Show SMILES CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C24H25FN4O3/c1-15(2)14-21(28-24(26)31)23(30)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)32-19-12-8-17(25)9-13-19/h3-13,15,21H,14H2,1-2H3,(H3,26,28,31)(H,27,29,30)/t21-/m0/s1
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257n/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
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393016
PNG
(CHEMBL2152681 | US9656959, Example 3)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682 | US9656959, Example 4)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
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
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n/an/a 67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
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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n/an/a 74n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
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
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n/an/a 75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
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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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393019
PNG
(CHEMBL2152684 | US9656959, Example 12)
Show SMILES CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C24H25FN4O3/c1-15(2)14-21(28-24(26)31)23(30)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)32-19-12-8-17(25)9-13-19/h3-13,15,21H,14H2,1-2H3,(H3,26,28,31)(H,27,29,30)/t21-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393022
PNG
(CHEMBL2152687)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C3CC3)n2)cc1 |r|
Show InChI InChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
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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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393024
PNG
(CHEMBL2152689 | US9656959, Example 54)
Show SMILES OC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H21FN4O4/c27-18-9-13-20(14-10-18)35-19-11-7-17(8-12-19)21-5-3-6-24(29-21)31-26(34)23(16-32)30-25(33)22-4-1-2-15-28-22/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690 | US9656959, Example 60)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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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n/an/a 460n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


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


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair