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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'carabateas' and Initial = 'pm'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036480
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O
Show InChI InChI=1S/C24H26Cl2N2O7S/c1-15(2)16-4-3-5-19-20(16)23(29)28(36(19,31)32)14-35-24(30)21-17(25)6-7-18(22(21)26)34-13-10-27-8-11-33-12-9-27/h3-7,15H,8-14H2,1-2H3
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0.00800n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036476
PNG
(2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCN(C)CC3)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C24H27Cl2N3O8S2/c1-14(2)16-11-15(36-4)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)5-6-18(22(21)26)38(32,33)28-9-7-27(3)8-10-28/h5-6,11-12,14H,7-10,13H2,1-4H3
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0.0110n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036478
PNG
(3-Carboxymethoxy-2,6-dichloro-benzoic acid 4-isopr...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCC(O)=O)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C21H19Cl2NO9S/c1-10(2)12-6-11(31-3)7-15-17(12)20(27)24(34(15,29)30)9-33-21(28)18-13(22)4-5-14(19(18)23)32-8-16(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,26)
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0.0110n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036477
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
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0.0130n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036481
PNG
(2,6-Dichloro-3-[(2-dimethylamino-ethyl)-methyl-sul...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(c3Cl)S(=O)(=O)N(C)CCN(C)C)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C24H29Cl2N3O8S2/c1-14(2)16-11-15(36-6)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)7-8-18(22(21)26)38(32,33)28(5)10-9-27(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3
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0.0130n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036475
PNG
(2,6-Dichloro-3-(2-pyrrolidin-1-yl-ethoxy)-benzoic ...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O7S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(37(20,32)33)14-36-25(31)22-18(26)6-7-19(23(22)27)35-11-10-28-8-4-5-9-28/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3
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0.0140n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036482
PNG
(2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...)
Show SMILES CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCN(C)CC1)S2(=O)=O
Show InChI InChI=1S/C23H25Cl2N3O8S2/c1-13(2)15-10-14(29)11-18-19(15)22(30)28(38(18,34)35)12-36-23(31)20-16(24)4-5-17(21(20)25)37(32,33)27-8-6-26(3)7-9-27/h4-5,10-11,13,29H,6-9,12H2,1-3H3
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0.200n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036479
PNG
(1,1-Dioxo-2-(1-phenyl-1H-tetrazol-5-ylsulfanylmeth...)
Show SMILES O=C1N(CSc2nnnn2-c2ccccc2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C15H11N5O3S2/c21-14-12-8-4-5-9-13(12)25(22,23)19(14)10-24-15-16-17-18-20(15)11-6-2-1-3-7-11/h1-9H,10H2
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15n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50407403
PNG
(CHEMBL2092889)
Show SMILES CN1Cc2ccccc2[C@@H](N=C1OCc1ccc(NS(C)(=O)=O)cc1)c1ccccc1 |r,c:11|
Show InChI InChI=1S/C24H25N3O3S/c1-27-16-20-10-6-7-11-22(20)23(19-8-4-3-5-9-19)25-24(27)30-17-18-12-14-21(15-13-18)26-31(2,28)29/h3-15,23,26H,16-17H2,1-2H3/t23-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50407402
PNG
(CHEMBL2093896)
Show SMILES CSc1ccc(cc1)[C@H]1N=C(OCc2ccc(NS(C)(=O)=O)cc2)N(C)Cc2ccccc12 |r,t:10|
Show InChI InChI=1S/C25H27N3O3S2/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(32-2)15-11-19)26-25(28)31-17-18-8-12-21(13-9-18)27-33(3,29)30/h4-15,24,27H,16-17H2,1-3H3/t24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50407402
PNG
(CHEMBL2093896)
Show SMILES CSc1ccc(cc1)[C@H]1N=C(OCc2ccc(NS(C)(=O)=O)cc2)N(C)Cc2ccccc12 |r,t:10|
Show InChI InChI=1S/C25H27N3O3S2/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(32-2)15-11-19)26-25(28)31-17-18-8-12-21(13-9-18)27-33(3,29)30/h4-15,24,27H,16-17H2,1-3H3/t24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50407403
PNG
(CHEMBL2092889)
Show SMILES CN1Cc2ccccc2[C@@H](N=C1OCc1ccc(NS(C)(=O)=O)cc1)c1ccccc1 |r,c:11|
Show InChI InChI=1S/C24H25N3O3S/c1-27-16-20-10-6-7-11-22(20)23(19-8-4-3-5-9-19)25-24(27)30-17-18-12-14-21(15-13-18)26-31(2,28)29/h3-15,23,26H,16-17H2,1-2H3/t23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50369030
PNG
(CHEMBL1788206)
Show SMILES CN1Cc2ccccc2[C@H](N=C1OCc1ccc(NS(C)(=O)=O)cc1)c1ccccc1 |r,c:11|
Show InChI InChI=1S/C24H25N3O3S/c1-27-16-20-10-6-7-11-22(20)23(19-8-4-3-5-9-19)25-24(27)30-17-18-12-14-21(15-13-18)26-31(2,28)29/h3-15,23,26H,16-17H2,1-2H3/t23-/m1/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50407404
PNG
(CHEMBL2092890)
Show SMILES CN1Cc2ccccc2[C@H](N=C1CCc1ccc(NS(C)(=O)=O)cc1)c1ccc(F)cc1F |r,c:11|
Show InChI InChI=1S/C25H25F2N3O2S/c1-30-16-18-5-3-4-6-21(18)25(22-13-10-19(26)15-23(22)27)28-24(30)14-9-17-7-11-20(12-8-17)29-33(2,31)32/h3-8,10-13,15,25,29H,9,14,16H2,1-2H3/t25-/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031720
PNG
((Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-p...)
Show SMILES CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
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n/an/a 4.40E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50407402
PNG
(CHEMBL2093896)
Show SMILES CSc1ccc(cc1)[C@H]1N=C(OCc2ccc(NS(C)(=O)=O)cc2)N(C)Cc2ccccc12 |r,t:10|
Show InChI InChI=1S/C25H27N3O3S2/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(32-2)15-11-19)26-25(28)31-17-18-8-12-21(13-9-18)27-33(3,29)30/h4-15,24,27H,16-17H2,1-3H3/t24-/m1/s1
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n/an/a 5.60E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50369029
PNG
(CHEMBL1788304)
Show SMILES CN1Cc2ccccc2[C@@H](N=C1CCc1ccc(NS(C)(=O)=O)cc1)c1ccc(F)cc1F |r,c:11|
Show InChI InChI=1S/C25H25F2N3O2S/c1-30-16-18-5-3-4-6-21(18)25(22-13-10-19(26)15-23(22)27)28-24(30)14-9-17-7-11-20(12-8-17)29-33(2,31)32/h3-8,10-13,15,25,29H,9,14,16H2,1-2H3/t25-/m1/s1
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n/an/a 8.50E+4n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50407404
PNG
(CHEMBL2092890)
Show SMILES CN1Cc2ccccc2[C@H](N=C1CCc1ccc(NS(C)(=O)=O)cc1)c1ccc(F)cc1F |r,c:11|
Show InChI InChI=1S/C25H25F2N3O2S/c1-30-16-18-5-3-4-6-21(18)25(22-13-10-19(26)15-23(22)27)28-24(30)14-9-17-7-11-20(12-8-17)29-33(2,31)32/h3-8,10-13,15,25,29H,9,14,16H2,1-2H3/t25-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50369029
PNG
(CHEMBL1788304)
Show SMILES CN1Cc2ccccc2[C@@H](N=C1CCc1ccc(NS(C)(=O)=O)cc1)c1ccc(F)cc1F |r,c:11|
Show InChI InChI=1S/C25H25F2N3O2S/c1-30-16-18-5-3-4-6-21(18)25(22-13-10-19(26)15-23(22)27)28-24(30)14-9-17-7-11-20(12-8-17)29-33(2,31)32/h3-8,10-13,15,25,29H,9,14,16H2,1-2H3/t25-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50369030
PNG
(CHEMBL1788206)
Show SMILES CN1Cc2ccccc2[C@H](N=C1OCc1ccc(NS(C)(=O)=O)cc1)c1ccccc1 |r,c:11|
Show InChI InChI=1S/C24H25N3O3S/c1-27-16-20-10-6-7-11-22(20)23(19-8-4-3-5-9-19)25-24(27)30-17-18-12-14-21(15-13-18)26-31(2,28)29/h3-15,23,26H,16-17H2,1-2H3/t23-/m1/s1
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n/an/a 1.26E+5n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50031720
PNG
((Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-p...)
Show SMILES CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
PDB

KEGG

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antibodypedia
GoogleScholar
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PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Sterling Winthrop Research

Curated by ChEMBL


Assay Description
Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)


J Med Chem 38: 2551-6 (1995)


BindingDB Entry DOI: 10.7270/Q2H132N3
More data for this
Ligand-Target Pair