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Compile Data Set for Download or QSAR

Found 22 hits from Cambridge NeuroScience Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50344821
PNG
(10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diaz...)
Show SMILES NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
Show InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066059
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-tetrahydro-pyrimidin-...)
Show SMILES CCC(C)c1ccc(cc1)N1CCCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066062
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-imidazolidin-2-yliden...)
Show SMILES CCC(C)c1ccc(cc1)N1CCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C23H31N3/c1-5-17(3)19-7-11-21(12-8-19)25-15-16-26(23(25)24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,24H,5-6,15-16H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066066
PNG
((S)-1-[4-(Benzothiazol-2-yl-methyl-amino)-piperidi...)
Show SMILES CN(C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
Show InChI InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066067
PNG
(2-(4-tert-Butyl-phenyl)-6-isopropyl-3,4-dihydro-2H...)
Show SMILES CC(C)c1ccc2N(C(CCc2c1)c1ccc(cc1)C(C)(C)C)C(N)=N
Show InChI InChI=1S/C23H31N3/c1-15(2)17-8-12-21-18(14-17)9-13-20(26(21)22(24)25)16-6-10-19(11-7-16)23(3,4)5/h6-8,10-12,14-15,20H,9,13H2,1-5H3,(H3,24,25)
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n/an/a 460n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066069
PNG
(CHEMBL103284 | N-(4-tert-Butyl-benzyl)-N-(4-sec-bu...)
Show SMILES CCC(C)c1ccc(cc1)N(Cc1ccc(cc1)C(C)(C)C)C(N)=N
Show InChI InChI=1S/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24)
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n/an/a 620n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066052
PNG
((3-sec-Butyl-phenyl)-[1-(4-sec-butyl-phenyl)-imida...)
Show SMILES CCC(C)c1ccc(cc1)N1CCNC1=Nc1cccc(c1)C(C)CC
Show InChI InChI=1S/C23H31N3/c1-5-17(3)19-10-12-22(13-11-19)26-15-14-24-23(26)25-21-9-7-8-20(16-21)18(4)6-2/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,24,25)
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n/an/a 780n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066057
PNG
(CHEMBL110909 | CHEMBL320199 | N,N'-Bis-(4-sec-buty...)
Show SMILES CCC(C)c1ccc(NC(N)=Nc2ccc(cc2)C(C)CC)cc1
Show InChI InChI=1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)
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Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066060
PNG
(CHEMBL545504 | N,N'-Bis-(4-sec-butyl-phenyl)-N,N'-...)
Show SMILES CCC(C)c1ccc(cc1)N(C)C(=N)N(C)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C23H33N3/c1-7-17(3)19-9-13-21(14-10-19)25(5)23(24)26(6)22-15-11-20(12-16-22)18(4)8-2/h9-18,24H,7-8H2,1-6H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066068
PNG
(CHEMBL28853 | N-Acenaphthen-5-yl-N'-(4-methoxy-nap...)
Show SMILES COc1ccc(N=C(N)Nc2ccc3CCc4cccc2c34)c2ccccc12
Show InChI InChI=1S/C24H21N3O/c1-28-22-14-13-20(17-6-2-3-7-18(17)22)26-24(25)27-21-12-11-16-10-9-15-5-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H3,25,26,27)
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n/an/a 1.64E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066061
PNG
(1-(4-sec-Butyl-phenyl)-5-(4-isopropyl-phenyl)-imid...)
Show SMILES CCC(C)c1ccc(cc1)N1C(CN=C1N)c1ccc(cc1)C(C)C
Show InChI InChI=1S/C22H29N3/c1-5-16(4)18-10-12-20(13-11-18)25-21(14-24-22(25)23)19-8-6-17(7-9-19)15(2)3/h6-13,15-16,21H,5,14H2,1-4H3,(H2,23,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066063
PNG
(9,15-Dioxa-2,4-diaza-tricyclo[14.2.2.2*5,8*]docosa...)
Show SMILES NC1=Nc2ccc(OCCCCCOc3ccc(N1)cc3)cc2
Show InChI InChI=1S/C18H21N3O2/c19-18-20-14-4-8-16(9-5-14)22-12-2-1-3-13-23-17-10-6-15(21-18)7-11-17/h4-11H,1-3,12-13H2,(H3,19,20,21)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066053
PNG
(CHEMBL544569 | N,N'-Bis-(4-ethoxy-phenyl)-guanidin...)
Show SMILES CCOc1ccc(NC(N)=Nc2ccc(OCC)cc2)cc1
Show InChI InChI=1S/C17H21N3O2/c1-3-21-15-9-5-13(6-10-15)19-17(18)20-14-7-11-16(12-8-14)22-4-2/h5-12H,3-4H2,1-2H3,(H3,18,19,20)
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n/an/a 3.28E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066055
PNG
(3-Phenyl-1,2,3,4-tetrahydro-quinazolin-2-ylamine; ...)
Show SMILES NC1Nc2ccccc2CN1c1ccccc1
Show InChI InChI=1S/C14H15N3/c15-14-16-13-9-5-4-6-11(13)10-17(14)12-7-2-1-3-8-12/h1-9,14,16H,10,15H2
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n/an/a 9.95E+3n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50010769
PNG
(CHEMBL556117 | CHEMBL77675 | N,N'-Diphenyl-guanidi...)
Show SMILES NC(Nc1ccccc1)=Nc1ccccc1
Show InChI InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
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n/an/a>1.40E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50010804
PNG
(1,3-Diphenyl-imidazolidin-2-ylideneamine | CHEMBL5...)
Show SMILES N=C1N(CCN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H15N3/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10,16H,11-12H2
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n/an/a 1.47E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066070
PNG
(2-Phenyl-3,4-dihydro-2H-quinoline-1-carboxamidine;...)
Show SMILES NC(=N)N1C(CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C16H17N3/c17-16(18)19-14-9-5-4-8-13(14)10-11-15(19)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H3,17,18)
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n/an/a 1.76E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066056
PNG
(1,5-Diphenyl-imidazolidin-(2Z)-ylideneamine; hydro...)
Show SMILES NC1=NCC(N1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H15N3/c16-15-17-11-14(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,16,17)
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n/an/a>2.40E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066065
PNG
(1,3-Diphenyl-tetrahydro-pyrimidin-2-ylideneamine; ...)
Show SMILES N=C1N(CCCN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H17N3/c17-16-18(14-8-3-1-4-9-14)12-7-13-19(16)15-10-5-2-6-11-15/h1-6,8-11,17H,7,12-13H2
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n/an/a>2.50E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066064
PNG
(CHEMBL103505 | Phenyl-[1-phenyl-imidazolidin-(2E)-...)
Show SMILES C1CN(C(N1)=Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H15N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066054
PNG
(11,12-Dihydro-6H-dibenzo[b,f]azocine-5-carboxamidi...)
Show SMILES NC(=N)N1Cc2ccccc2CCc2ccccc12
Show InChI InChI=1S/C16H17N3/c17-16(18)19-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)19/h1-8H,9-11H2,(H3,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066071
PNG
(CHEMBL543152 | N-Benzyl-N-phenyl-guanidine; hydroc...)
Show SMILES NC(=N)N(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H15N3/c15-14(16)17(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,15,16)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.30E+4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair