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PubMed code 25927480

Compile data set for download or QSAR
Found 36 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))
BDBM50118515
PNG
(CHEMBL3617062)
Show SMILES Fc1cc(ccc1Cl)[C@@H]1CCNC[C@H]1COc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1/C20H18ClF3N4O3S2/c21-14-2-1-11(5-15(14)22)13-3-4-25-8-12(13)9-31-18-6-17(24)19(7-16(18)23)33(29,30)28-20-26-10-27-32-20/h1-2,5-7,10,12-13,25H,3-4,8-9H2,(H,26,27,28)/t12-,13-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118512
PNG
(CHEMBL3617054)
Show SMILES Fc1cc(Oc2ccc(cc2-c2ccnn2C2CNC2)C(F)(F)F)c(Cl)cc1S(=O)(=O)Nc1nncs1
Show InChI InChI=1S/C21H15ClF4N6O3S2/c22-14-6-19(37(33,34)31-20-30-28-10-36-20)15(23)7-18(14)35-17-2-1-11(21(24,25)26)5-13(17)16-3-4-29-32(16)12-8-27-9-12/h1-7,10,12,27H,8-9H2,(H,30,31)
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n/an/a 1.10n/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 patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118513
PNG
(CHEMBL3617065 | US10071957, Example 6)
Show SMILES CNS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F
Show InChI InChI=1S/C17H18Cl2FN3O5S/c1-9(2)8-27-17-13(19)4-10(7-22-17)28-15-6-14(20)11(5-12(15)18)16(24)23-29(25,26)21-3/h4-7,9,21H,8H2,1-3H3,(H,23,24)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50118519
PNG
(CHEMBL3617050)
Show SMILES [H][C@@]12C[C@]3(CN4C(=N)N[C@@]([H])(C(=O)N1OC[C@@H]2CO)[C@]1([H])N(COC(=O)NO)C(=N)N[C@]41C3(O)O)OS(O)(=O)=O |r|
Show InChI InChI=1/C16H24N8O12S/c17-11-19-8-9-15(20-12(18)22(9)5-34-13(27)21-30)16(28,29)14(4-23(11)15,36-37(31,32)33)1-7-6(2-25)3-35-24(7)10(8)26/h6-9,25,28-30H,1-5H2,(H2,17,19)(H2,18,20)(H,21,27)(H,31,32,33)/t6-,7-,8+,9-,14+,15-/s2
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NaV1.2 channel (unknown origin) expressed in Xenopus laevis oocytes by two-electrode oocyte voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50118485
PNG
(CHEMBL3617059)
Show SMILES CO[C@H](C)[C@H](N)c1nc2cc(ccc2[nH]1)-c1ccc(C#N)c(F)c1 |r|
Show InChI InChI=1/C18H17FN4O/c1-10(24-2)17(21)18-22-15-6-5-12(8-16(15)23-18)11-3-4-13(9-20)14(19)7-11/h3-8,10,17H,21H2,1-2H3,(H,22,23)/t10-,17+/s2
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.8 channel in HEK cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118511
PNG
(CHEMBL3617055)
Show SMILES CCCOc1ncccc1-c1cc(ccc1Oc1ccc(Cl)cc1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C22H21ClN2O5S/c1-3-13-29-22-18(5-4-12-24-22)19-14-15(21(26)25-31(2,27)28)6-11-20(19)30-17-9-7-16(23)8-10-17/h4-12,14H,3,13H2,1-2H3,(H,25,26)
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n/an/a 14n/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 patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.1 (Nav1.1)


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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n/an/a<20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.1 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.3 (Nav1.3)


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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n/an/a<20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TTX-sensitive NaV1.3 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118517
PNG
(CHEMBL3617067)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(N)=O |r|
Show InChI InChI=1/C166H263N53O50S6/c1-9-83(8)132(133(176)238)218-144(249)99(43-46-129(234)235)198-145(250)103(57-85-37-39-88(224)40-38-85)201-139(244)94(32-17-21-49-169)195-157(262)116(75-272)214-146(251)104(58-86-64-184-91-29-14-13-28-89(86)91)202-141(246)97(35-24-52-183-166(179)180)193-147(252)105(59-87-65-181-79-188-87)203-140(245)93(31-16-20-48-168)192-138(243)96(34-23-51-182-165(177)178)194-152(257)110(69-220)210-160(265)119(78-275)216-163(268)131(82(6)7)217-151(256)101(55-81(4)5)200-148(253)106(60-122(173)226)204-153(258)111(70-221)209-155(260)112(71-222)208-142(247)95(33-18-22-50-170)196-158(263)117(76-273)215-161(266)118(77-274)213-143(248)98(42-44-121(172)225)197-150(255)108(63-130(236)237)206-149(254)107(61-123(174)227)205-154(259)113(72-223)211-162(267)120-36-25-53-219(120)164(269)109(62-124(175)228)207-156(261)114(73-270)191-127(231)68-185-135(240)92(30-15-19-47-167)189-125(229)66-187-137(242)102(56-84-26-11-10-12-27-84)190-126(230)67-186-136(241)100(54-80(2)3)199-159(264)115(74-271)212-134(239)90(171)41-45-128(232)233/h10-14,26-29,37-40,64-65,79-83,90,92-120,131-132,184,220-224,270-275H,9,15-25,30-36,41-63,66-78,167-171H2,1-8H3,(H2,172,225)(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,238)(H,181,188)(H,185,240)(H,186,241)(H,187,242)(H,189,229)(H,190,230)(H,191,231)(H,192,243)(H,193,252)(H,194,257)(H,195,262)(H,196,263)(H,197,255)(H,198,250)(H,199,264)(H,200,253)(H,201,244)(H,202,246)(H,203,245)(H,204,258)(H,205,259)(H,206,254)(H,207,261)(H,208,247)(H,209,260)(H,210,265)(H,211,267)(H,212,239)(H,213,248)(H,214,251)(H,215,266)(H,216,268)(H,217,256)(H,218,249)(H,232,233)(H,234,235)(H,236,237)(H4,177,178,182)(H4,179,180,183)/t83-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,131-,132-/s2
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50024250
PNG
(CHEMBL2324000)
Show SMILES Cn1nccc1-c1ccccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24)
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM145490
PNG
(US8952169, 283)
Show SMILES Fc1cc(O[C@H]2C3CC4CC2C[C@](Cl)(C4)C3)c(cc1C(=O)NS(=O)(=O)N1CCC1)C1CC1 |r,wU:5.4,wD:12.13,TLB:5:6:14:11.10.9,4:5:11:14.8.9,THB:5:10:14:6.7.15,7:6:11:14.8.9,7:8:11:6.5.15,(2.54,2.48,;1.21,1.71,;-.13,2.48,;-1.46,1.71,;-2.79,2.48,;-4.28,2.09,;-4.28,.55,;-5.18,-1.38,;-6.38,-.71,;-6.36,1.69,;-5.61,2.85,;-6.94,2.09,;-6.94,.55,;-8.43,.15,;-7.78,-1.36,;-5.61,-.23,;-1.46,.17,;-.13,-.6,;1.21,.17,;2.54,-.6,;2.54,-2.14,;3.88,.17,;5.21,-.6,;4.44,-1.93,;5.98,.74,;6.54,-1.37,;6.94,-2.85,;8.43,-2.46,;8.03,-.97,;-2.79,-.6,;-4.33,-.6,;-3.56,-1.93,)|
Show InChI InChI=1/C23H28ClFN2O4S/c24-23-10-13-6-15(11-23)21(16(7-13)12-23)31-20-9-19(25)18(8-17(20)14-2-3-14)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)/t13?,15?,16?,21-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50118517
PNG
(CHEMBL3617067)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(N)=O |r|
Show InChI InChI=1/C166H263N53O50S6/c1-9-83(8)132(133(176)238)218-144(249)99(43-46-129(234)235)198-145(250)103(57-85-37-39-88(224)40-38-85)201-139(244)94(32-17-21-49-169)195-157(262)116(75-272)214-146(251)104(58-86-64-184-91-29-14-13-28-89(86)91)202-141(246)97(35-24-52-183-166(179)180)193-147(252)105(59-87-65-181-79-188-87)203-140(245)93(31-16-20-48-168)192-138(243)96(34-23-51-182-165(177)178)194-152(257)110(69-220)210-160(265)119(78-275)216-163(268)131(82(6)7)217-151(256)101(55-81(4)5)200-148(253)106(60-122(173)226)204-153(258)111(70-221)209-155(260)112(71-222)208-142(247)95(33-18-22-50-170)196-158(263)117(76-273)215-161(266)118(77-274)213-143(248)98(42-44-121(172)225)197-150(255)108(63-130(236)237)206-149(254)107(61-123(174)227)205-154(259)113(72-223)211-162(267)120-36-25-53-219(120)164(269)109(62-124(175)228)207-156(261)114(73-270)191-127(231)68-185-135(240)92(30-15-19-47-167)189-125(229)66-187-137(242)102(56-84-26-11-10-12-27-84)190-126(230)67-186-136(241)100(54-80(2)3)199-159(264)115(74-271)212-134(239)90(171)41-45-128(232)233/h10-14,26-29,37-40,64-65,79-83,90,92-120,131-132,184,220-224,270-275H,9,15-25,30-36,41-63,66-78,167-171H2,1-8H3,(H2,172,225)(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,238)(H,181,188)(H,185,240)(H,186,241)(H,187,242)(H,189,229)(H,190,230)(H,191,231)(H,192,243)(H,193,252)(H,194,257)(H,195,262)(H,196,263)(H,197,255)(H,198,250)(H,199,264)(H,200,253)(H,201,244)(H,202,246)(H,203,245)(H,204,258)(H,205,259)(H,206,254)(H,207,261)(H,208,247)(H,209,260)(H,210,265)(H,211,267)(H,212,239)(H,213,248)(H,214,251)(H,215,266)(H,216,268)(H,217,256)(H,218,249)(H,232,233)(H,234,235)(H,236,237)(H4,177,178,182)(H4,179,180,183)/t83-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,131-,132-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat NaV1.2 channel


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))
BDBM50118519
PNG
(CHEMBL3617050)
Show SMILES [H][C@@]12C[C@]3(CN4C(=N)N[C@@]([H])(C(=O)N1OC[C@@H]2CO)[C@]1([H])N(COC(=O)NO)C(=N)N[C@]41C3(O)O)OS(O)(=O)=O |r|
Show InChI InChI=1/C16H24N8O12S/c17-11-19-8-9-15(20-12(18)22(9)5-34-13(27)21-30)16(28,29)14(4-23(11)15,36-37(31,32)33)1-7-6(2-25)3-35-24(7)10(8)26/h6-9,25,28-30H,1-5H2,(H2,17,19)(H2,18,20)(H,21,27)(H,31,32,33)/t6-,7-,8+,9-,14+,15-/s2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 62n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NaV1.4 channel (unknown origin) expressed in Xenopus laevis oocytes by two-electrode oocyte voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 4 subunit alpha


(Mus musculus)
BDBM50118518
PNG
(CHEMBL3617066)
Show SMILES [H][C@@]12CSSC[C@]3([H])NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](N)C(=O)N1)NC(=O)[C@H](Cc1c[nH]c4ccccc14)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC3=O)C(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O |r|
Show InChI InChI=1/C70H105N27O23S6/c71-12-4-3-9-36-54(105)86-39(15-31-19-81-35-8-2-1-7-33(31)35)57(108)95-47-26-122-121-24-34(72)53(104)93-46-25-123-124-28-49(67(118)97-50(68(119)120)29-126-125-27-48(96-59(110)41(17-51(73)101)88-65(46)116)66(117)92-45(23-100)63(114)91-44(22-99)62(113)83-36)94-56(107)38(11-6-14-80-70(76)77)84-61(112)43(21-98)90-58(109)40(16-32-20-78-30-82-32)87-60(111)42(18-52(102)103)89-55(106)37(85-64(47)115)10-5-13-79-69(74)75/h1-2,7-8,19-20,30,34,36-50,81,98-100H,3-6,9-18,21-29,71-72H2,(H2,73,101)(H,78,82)(H,83,113)(H,84,112)(H,85,115)(H,86,105)(H,87,111)(H,88,116)(H,89,106)(H,90,109)(H,91,114)(H,92,117)(H,93,104)(H,94,107)(H,95,108)(H,96,110)(H,97,118)(H,102,103)(H,119,120)(H4,74,75,79)(H4,76,77,80)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.4 channel by two-electrode voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118492
PNG
(CHEMBL3617056)
Show SMILES Fc1cc(COc2cnc(C3CC3)c(Cl)c2)c(Cl)cc1C(=O)NS(=O)(=O)N1CCC1
Show InChI InChI=1S/C19H18Cl2FN3O4S/c20-15-8-14(19(26)24-30(27,28)25-4-1-5-25)17(22)6-12(15)10-29-13-7-16(21)18(23-9-13)11-2-3-11/h6-9,11H,1-5,10H2,(H,24,26)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 90n/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 patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118487
PNG
(CHEMBL3617057)
Show SMILES FC(F)C(F)(F)COc1ncc(Oc2cc(F)c(cc2Cl)C(=O)NS(=O)(=O)N2CCC2)cc1Cl
Show InChI InChI=1S/C18H14Cl2F5N3O5S/c19-11-5-10(15(29)27-34(30,31)28-2-1-3-28)13(21)6-14(11)33-9-4-12(20)16(26-7-9)32-8-18(24,25)17(22)23/h4-7,17H,1-3,8H2,(H,27,29)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 100n/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 patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.2 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 8 subunit alpha


(Mus musculus)
BDBM50118518
PNG
(CHEMBL3617066)
Show SMILES [H][C@@]12CSSC[C@]3([H])NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](N)C(=O)N1)NC(=O)[C@H](Cc1c[nH]c4ccccc14)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC3=O)C(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O |r|
Show InChI InChI=1/C70H105N27O23S6/c71-12-4-3-9-36-54(105)86-39(15-31-19-81-35-8-2-1-7-33(31)35)57(108)95-47-26-122-121-24-34(72)53(104)93-46-25-123-124-28-49(67(118)97-50(68(119)120)29-126-125-27-48(96-59(110)41(17-51(73)101)88-65(46)116)66(117)92-45(23-100)63(114)91-44(22-99)62(113)83-36)94-56(107)38(11-6-14-80-70(76)77)84-61(112)43(21-98)90-58(109)40(16-32-20-78-30-82-32)87-60(111)42(18-52(102)103)89-55(106)37(85-64(47)115)10-5-13-79-69(74)75/h1-2,7-8,19-20,30,34,36-50,81,98-100H,3-6,9-18,21-29,71-72H2,(H2,73,101)(H,78,82)(H,83,113)(H,84,112)(H,85,115)(H,86,105)(H,87,111)(H,88,116)(H,89,106)(H,90,109)(H,91,114)(H,92,117)(H,93,104)(H,94,107)(H,95,108)(H,96,110)(H,97,118)(H,102,103)(H,119,120)(H4,74,75,79)(H4,76,77,80)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.6 channel by two-electrode voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118482
PNG
(CHEMBL3617061)
Show SMILES CC(C)COc1ccc(C)cc1-c1cccc([C@@H]2CC[C@]3(CCN(C)C3=O)N2)c1F |r|
Show InChI InChI=1/C25H31FN2O2/c1-16(2)15-30-22-9-8-17(3)14-20(22)18-6-5-7-19(23(18)26)21-10-11-25(27-21)12-13-28(4)24(25)29/h5-9,14,16,21,27H,10-13,15H2,1-4H3/t21-,25+/s2
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 251n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118484
PNG
(CHEMBL3617060)
Show SMILES CN1CC[C@]2(CC[C@H](N2)c2cc(ccn2)-c2cccc(OC(F)(F)F)c2)C1=O |r|
Show InChI InChI=1/C20H20F3N3O2/c1-26-10-8-19(18(26)27)7-5-16(25-19)17-12-14(6-9-24-17)13-3-2-4-15(11-13)28-20(21,22)23/h2-4,6,9,11-12,16,25H,5,7-8,10H2,1H3/t16-,19+/s2
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 251n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50118519
PNG
(CHEMBL3617050)
Show SMILES [H][C@@]12C[C@]3(CN4C(=N)N[C@@]([H])(C(=O)N1OC[C@@H]2CO)[C@]1([H])N(COC(=O)NO)C(=N)N[C@]41C3(O)O)OS(O)(=O)=O |r|
Show InChI InChI=1/C16H24N8O12S/c17-11-19-8-9-15(20-12(18)22(9)5-34-13(27)21-30)16(28,29)14(4-23(11)15,36-37(31,32)33)1-7-6(2-25)3-35-24(7)10(8)26/h6-9,25,28-30H,1-5H2,(H2,17,19)(H2,18,20)(H,21,27)(H,31,32,33)/t6-,7-,8+,9-,14+,15-/s2
PDB

KEGG

UniProtKB/SwissProt

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KEGG
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NaV1.5 channel (unknown origin) expressed in Xenopus laevis oocytes by two-electrode oocyte voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type III alpha subunit


(Rattus norvegicus)
BDBM50118517
PNG
(CHEMBL3617067)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(N)=O |r|
Show InChI InChI=1/C166H263N53O50S6/c1-9-83(8)132(133(176)238)218-144(249)99(43-46-129(234)235)198-145(250)103(57-85-37-39-88(224)40-38-85)201-139(244)94(32-17-21-49-169)195-157(262)116(75-272)214-146(251)104(58-86-64-184-91-29-14-13-28-89(86)91)202-141(246)97(35-24-52-183-166(179)180)193-147(252)105(59-87-65-181-79-188-87)203-140(245)93(31-16-20-48-168)192-138(243)96(34-23-51-182-165(177)178)194-152(257)110(69-220)210-160(265)119(78-275)216-163(268)131(82(6)7)217-151(256)101(55-81(4)5)200-148(253)106(60-122(173)226)204-153(258)111(70-221)209-155(260)112(71-222)208-142(247)95(33-18-22-50-170)196-158(263)117(76-273)215-161(266)118(77-274)213-143(248)98(42-44-121(172)225)197-150(255)108(63-130(236)237)206-149(254)107(61-123(174)227)205-154(259)113(72-223)211-162(267)120-36-25-53-219(120)164(269)109(62-124(175)228)207-156(261)114(73-270)191-127(231)68-185-135(240)92(30-15-19-47-167)189-125(229)66-187-137(242)102(56-84-26-11-10-12-27-84)190-126(230)67-186-136(241)100(54-80(2)3)199-159(264)115(74-271)212-134(239)90(171)41-45-128(232)233/h10-14,26-29,37-40,64-65,79-83,90,92-120,131-132,184,220-224,270-275H,9,15-25,30-36,41-63,66-78,167-171H2,1-8H3,(H2,172,225)(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,238)(H,181,188)(H,185,240)(H,186,241)(H,187,242)(H,189,229)(H,190,230)(H,191,231)(H,192,243)(H,193,252)(H,194,257)(H,195,262)(H,196,263)(H,197,255)(H,198,250)(H,199,264)(H,200,253)(H,201,244)(H,202,246)(H,203,245)(H,204,258)(H,205,259)(H,206,254)(H,207,261)(H,208,247)(H,209,260)(H,210,265)(H,211,267)(H,212,239)(H,213,248)(H,214,251)(H,215,266)(H,216,268)(H,217,256)(H,218,249)(H,232,233)(H,234,235)(H,236,237)(H4,177,178,182)(H4,179,180,183)/t83-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,131-,132-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem
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n/an/a 375n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat NaV1.3 channel


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50118486
PNG
(CHEMBL3617058)
Show SMILES Cc1nocc1C(=O)Nc1cnc(c(N)n1)-c1cc(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C15H10Cl3N5O2/c1-6-9(5-25-23-6)15(24)22-11-4-20-13(14(19)21-11)8-2-7(16)3-10(17)12(8)18/h2-5H,1H3,(H3,19,21,22,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-sensitive NaV1.8 channel in human SHSY-5Y cells


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118483
PNG
(CHEMBL3616483)
Show SMILES CN1CC[C@]2(CC[C@H](N2)c2nc(C)cc(n2)-c2ccc(cc2)C(F)(F)F)C1=O |r|
Show InChI InChI=1/C20H21F3N4O/c1-12-11-16(13-3-5-14(6-4-13)20(21,22)23)25-17(24-12)15-7-8-19(26-15)9-10-27(2)18(19)28/h3-6,11,15,26H,7-10H2,1-2H3/t15-,19+/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50118513
PNG
(CHEMBL3617065 | US10071957, Example 6)
Show SMILES CNS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F
Show InChI InChI=1S/C17H18Cl2FN3O5S/c1-9(2)8-27-17-13(19)4-10(7-22-17)28-15-6-14(20)11(5-12(15)18)16(24)23-29(25,26)21-3/h4-7,9,21H,8H2,1-3H3,(H,23,24)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.8 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.4 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.6 channel by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50118515
PNG
(CHEMBL3617062)
Show SMILES Fc1cc(ccc1Cl)[C@@H]1CCNC[C@H]1COc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1/C20H18ClF3N4O3S2/c21-14-2-1-11(5-15(14)22)13-3-4-25-8-12(13)9-31-18-6-17(24)19(7-16(18)23)33(29,30)28-20-26-10-27-32-20/h1-2,5-7,10,12-13,25H,3-4,8-9H2,(H,26,27,28)/t12-,13-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50118516
PNG
(CHEMBL3617053)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM145490
PNG
(US8952169, 283)
Show SMILES Fc1cc(O[C@H]2C3CC4CC2C[C@](Cl)(C4)C3)c(cc1C(=O)NS(=O)(=O)N1CCC1)C1CC1 |r,wU:5.4,wD:12.13,TLB:5:6:14:11.10.9,4:5:11:14.8.9,THB:5:10:14:6.7.15,7:6:11:14.8.9,7:8:11:6.5.15,(2.54,2.48,;1.21,1.71,;-.13,2.48,;-1.46,1.71,;-2.79,2.48,;-4.28,2.09,;-4.28,.55,;-5.18,-1.38,;-6.38,-.71,;-6.36,1.69,;-5.61,2.85,;-6.94,2.09,;-6.94,.55,;-8.43,.15,;-7.78,-1.36,;-5.61,-.23,;-1.46,.17,;-.13,-.6,;1.21,.17,;2.54,-.6,;2.54,-2.14,;3.88,.17,;5.21,-.6,;4.44,-1.93,;5.98,.74,;6.54,-1.37,;6.94,-2.85,;8.43,-2.46,;8.03,-.97,;-2.79,-.6,;-4.33,-.6,;-3.56,-1.93,)|
Show InChI InChI=1/C23H28ClFN2O4S/c24-23-10-13-6-15(11-23)21(16(7-13)12-23)31-20-9-19(25)18(8-17(20)14-2-3-14)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)/t13?,15?,16?,21-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Voltage-gated sodium channel alpha subunit Nav1.1


(Mus musculus)
BDBM50118518
PNG
(CHEMBL3617066)
Show SMILES [H][C@@]12CSSC[C@]3([H])NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](N)C(=O)N1)NC(=O)[C@H](Cc1c[nH]c4ccccc14)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC3=O)C(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O |r|
Show InChI InChI=1/C70H105N27O23S6/c71-12-4-3-9-36-54(105)86-39(15-31-19-81-35-8-2-1-7-33(31)35)57(108)95-47-26-122-121-24-34(72)53(104)93-46-25-123-124-28-49(67(118)97-50(68(119)120)29-126-125-27-48(96-59(110)41(17-51(73)101)88-65(46)116)66(117)92-45(23-100)63(114)91-44(22-99)62(113)83-36)94-56(107)38(11-6-14-80-70(76)77)84-61(112)43(21-98)90-58(109)40(16-32-20-78-30-82-32)87-60(111)42(18-52(102)103)89-55(106)37(85-64(47)115)10-5-13-79-69(74)75/h1-2,7-8,19-20,30,34,36-50,81,98-100H,3-6,9-18,21-29,71-72H2,(H2,73,101)(H,78,82)(H,83,113)(H,84,112)(H,85,115)(H,86,105)(H,87,111)(H,88,116)(H,89,106)(H,90,109)(H,91,114)(H,92,117)(H,93,104)(H,94,107)(H,95,108)(H,96,110)(H,97,118)(H,102,103)(H,119,120)(H4,74,75,79)(H4,76,77,80)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.1 channel by two-electrode voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
Sodium channel protein type IX alpha subunit


(Rattus norvegicus)
BDBM50118518
PNG
(CHEMBL3617066)
Show SMILES [H][C@@]12CSSC[C@]3([H])NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](N)C(=O)N1)NC(=O)[C@H](Cc1c[nH]c4ccccc14)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC3=O)C(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O |r|
Show InChI InChI=1/C70H105N27O23S6/c71-12-4-3-9-36-54(105)86-39(15-31-19-81-35-8-2-1-7-33(31)35)57(108)95-47-26-122-121-24-34(72)53(104)93-46-25-123-124-28-49(67(118)97-50(68(119)120)29-126-125-27-48(96-59(110)41(17-51(73)101)88-65(46)116)66(117)92-45(23-100)63(114)91-44(22-99)62(113)83-36)94-56(107)38(11-6-14-80-70(76)77)84-61(112)43(21-98)90-58(109)40(16-32-20-78-30-82-32)87-60(111)42(18-52(102)103)89-55(106)37(85-64(47)115)10-5-13-79-69(74)75/h1-2,7-8,19-20,30,34,36-50,81,98-100H,3-6,9-18,21-29,71-72H2,(H2,73,101)(H,78,82)(H,83,113)(H,84,112)(H,85,115)(H,86,105)(H,87,111)(H,88,116)(H,89,106)(H,90,109)(H,91,114)(H,92,117)(H,93,104)(H,94,107)(H,95,108)(H,96,110)(H,97,118)(H,102,103)(H,119,120)(H4,74,75,79)(H4,76,77,80)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat NaV1.7 channel by two-electrode voltage-clamp method


J Med Chem 58: 7093-118 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X6P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%