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Compile Data Set for Download or QSAR

Found 8924 hits Enz. Inhib. hit(s) with Target = 'HERG' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50095768
PNG
(CHEMBL3590463)
Show SMILES [O-]S(=O)(=O)C(F)(F)F.CCCCCCCc1cccc(CCCCCCC)[n+]1C
Show InChI InChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1
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0.280n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50214370
PNG
(CHEMBL227134 | N-(4-{2-[[2-(4-methanesulfonylamino...)
Show SMILES CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)c2ccc([N+]([O-])=O)c3nonc23)cc1
Show InChI InChI=1S/C24H26N6O8S2/c1-39(33,34)27-18-5-3-17(4-6-18)13-14-29(21-11-12-22(30(31)32)24-23(21)25-38-26-24)15-16-37-20-9-7-19(8-10-20)28-40(2,35)36/h3-12,27-28H,13-16H2,1-2H3
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0.390n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319962
PNG
((1S,4S)-2-(5-(benzo[b]thiophen-5-yl)pyridin-2-yl)-...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2sccc2c1
Show InChI InChI=1S/C19H19N3S/c1-21-11-17-9-16(21)12-22(17)19-5-3-15(10-20-19)13-2-4-18-14(8-13)6-7-23-18/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319955
PNG
((1S,4S)-2-(5-(benzo[b]thiophen-5-yl)pyrimidin-2-yl...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2sccc2c1
Show InChI InChI=1S/C18H18N4S/c1-21-10-16-7-15(21)11-22(16)18-19-8-14(9-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,15-16H,7,10-11H2,1H3/t15-,16-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50314264
PNG
((-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]th...)
Show SMILES C[C@H](c1c(CCN2CCC2)sc2ccccc12)c1ccccn1
Show InChI InChI=1S/C20H22N2S/c1-15(17-8-4-5-11-21-17)20-16-7-2-3-9-18(16)23-19(20)10-14-22-12-6-13-22/h2-5,7-9,11,15H,6,10,12-14H2,1H3/t15-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium tail current by standard patch clamp analysis


Bioorg Med Chem Lett 20: 2316-20 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319947
PNG
((1S,4S)-2-(5-(benzo[b]thiophen-5-yl)pyrazin-2-yl)-...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2sccc2c1
Show InChI InChI=1S/C18H18N4S/c1-21-10-15-7-14(21)11-22(15)18-9-19-16(8-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,14-15H,7,10-11H2,1H3/t14-,15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50333952
PNG
(CHEMBL1644470 | exo-(1R,5S)-3-(6-phenylpyridin-2-y...)
Show SMILES C1C[C@@H]2C[C@H](C[C@H]1N2)Oc1cccc(n1)-c1ccccc1
Show InChI InChI=1S/C18H20N2O/c1-2-5-13(6-3-1)17-7-4-8-18(20-17)21-16-11-14-9-10-15(12-16)19-14/h1-8,14-16,19H,9-12H2/t14-,15+,16-
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1.30n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG by dofetilide binding assay


Bioorg Med Chem Lett 21: 271-5 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319954
PNG
((1S,4S)-2-(5-(benzofuran-5-yl)pyrimidin-2-yl)-5-me...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2occc2c1
Show InChI InChI=1S/C18H18N4O/c1-21-10-16-7-15(21)11-22(16)18-19-8-14(9-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,15-16H,7,10-11H2,1H3/t15-,16-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50095652
PNG
(CHEMBL3590452)
Show SMILES CN(CCCCOc1ccc(cc1)[N+]([O-])=O)CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O5/c1-20(14-12-16-4-6-17(7-5-16)21(23)24)13-2-3-15-27-19-10-8-18(9-11-19)22(25)26/h4-11H,2-3,12-15H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319938
PNG
((1S,4S)-2-(6-(benzo[b]thiophen-5-yl)pyridazin-3-yl...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2sccc2c1
Show InChI InChI=1S/C18H18N4S/c1-21-10-15-9-14(21)11-22(15)18-5-3-16(19-20-18)12-2-4-17-13(8-12)6-7-23-17/h2-8,14-15H,9-11H2,1H3/t14-,15-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50095764
PNG
(CHEMBL3140084)
Show SMILES CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H15N3O/c1-10-4-3-5-11(2)13(10)17-14(18)16-12-6-8-15-9-7-12/h3-9H,1-2H3,(H2,15,16,17,18)
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1.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319958
PNG
(5-(2-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5/c1-26-9-15-6-14(26)10-27(15)18-23-7-13(8-24-18)11-2-3-16-12(4-11)5-17(25-16)19(20,21)22/h2-5,7-8,14-15,25H,6,9-10H2,1H3/t14-,15-/m0/s1
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1.85n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319950
PNG
(5-(5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5/c1-26-9-14-6-13(26)10-27(14)18-8-23-16(7-24-18)11-2-3-15-12(4-11)5-17(25-15)19(20,21)22/h2-5,7-8,13-14,25H,6,9-10H2,1H3/t13-,14-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319965
PNG
(5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4/c1-26-10-16-8-15(26)11-27(16)19-5-3-13(9-24-19)12-2-4-17-14(6-12)7-18(25-17)20(21,22)23/h2-7,9,15-16,25H,8,10-11H2,1H3/t15-,16-/m0/s1
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2n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319941
PNG
(5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5/c1-26-9-14-8-13(26)10-27(14)18-5-4-16(24-25-18)11-2-3-15-12(6-11)7-17(23-15)19(20,21)22/h2-7,13-14,23H,8-10H2,1H3/t13-,14-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319961
PNG
((1S,4S)-2-(5-(benzofuran-5-yl)pyridin-2-yl)-5-meth...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2occc2c1
Show InChI InChI=1S/C19H19N3O/c1-21-11-17-9-16(21)12-22(17)19-5-3-15(10-20-19)13-2-4-18-14(8-13)6-7-23-18/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity at hERG expressed in HEK293 cells by fluorescence polarization assay


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319967
PNG
(6-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C19H20N4/c1-22-11-17-9-16(22)12-23(17)19-5-4-15(10-21-19)14-3-2-13-6-7-20-18(13)8-14/h2-8,10,16-17,20H,9,11-12H2,1H3/t16-,17-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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3n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals, Inc.

Curated by PDSP Ki Database




Eur J Pharmacol 450: 37-41 (2002)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50095769
PNG
(CHEMBL3590465)
Show SMILES [O-]S(=O)(=O)C(F)(F)F.CCCCCCCCCc1cccc(CCCCCCCCC)[n+]1C
Show InChI InChI=1S/C24H44N.CHF3O3S/c1-4-6-8-10-12-14-16-19-23-21-18-22-24(25(23)3)20-17-15-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h18,21-22H,4-17,19-20H2,1-3H3;(H,5,6,7)/q+1;/p-1
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3.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50427971
PNG
(CHEMBL2325208)
Show SMILES CCCCCCCCc1cccc(CCCCCCCC)[n+]1C
Show InChI InChI=1S/C22H40N/c1-4-6-8-10-12-14-17-21-19-16-20-22(23(21)3)18-15-13-11-9-7-5-2/h16,19-20H,4-15,17-18H2,1-3H3/q+1
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3.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50214364
PNG
(11-ethyl-1-(3-{[2-(4-methanesulfonylamino-phenoxy)...)
Show SMILES CCN1CCCc2cc3NC4C=C5CCC[N+](CCCC(=O)N(CCOc6ccc(NS(C)(=O)=O)cc6)CCc6ccc(NS(C)(=O)=O)cc6)=C5C=C4Oc3cc12
Show InChI InChI=1S/C42H53N6O7S2/c1-4-46-20-5-8-31-26-36-40(28-38(31)46)55-41-29-39-32(27-37(41)43-36)9-6-21-47(39)22-7-10-42(49)48(23-19-30-11-13-33(14-12-30)44-56(2,50)51)24-25-54-35-17-15-34(16-18-35)45-57(3,52)53/h11-18,26-29,37,43-45H,4-10,19-25H2,1-3H3/q+1
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3.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50095642
PNG
(CHEMBL3590446)
Show SMILES CCN(CCOc1ccc(cc1)[N+]([O-])=O)CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3
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4.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319957
PNG
(5-(2-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C18H19N5/c1-22-10-16-7-15(22)11-23(16)18-20-8-14(9-21-18)12-2-3-17-13(6-12)4-5-19-17/h2-6,8-9,15-16,19H,7,10-11H2,1H3/t15-,16-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315675
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-2-yl)py...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1ccccn1
Show InChI InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-8-4-3-5-9-21)28(35)25-18-33(27-10-6-7-13-32-27)17-24(25)23-12-11-22(30)14-26(23)31/h3-14,19-20,24-25,36H,15-18H2,1-2H3/t19-,20+,24-,25+,29-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315688
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1c(F)cccc1F)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
Show InChI InChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)25-22(30)7-6-8-23(25)31)26(35)21-15-34(27(3,4)5)14-20(21)19-10-9-18(29)11-24(19)32/h6-11,16-17,20-21,36H,12-15H2,1-5H3/t16-,17+,20-,21+,28-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50297309
PNG
((-)-(R)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)b...)
Show SMILES C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ccccn1
Show InChI InChI=1S/C19H22N2S/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1
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>5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from human ERG


Bioorg Med Chem Lett 20: 2316-20 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50314265
PNG
(CHEMBL1091776 | N,N-dimethyl-2-(3-(1-(pyridin-3-yl...)
Show SMILES CC(c1c(CCN(C)C)sc2ccccc12)c1cccnc1
Show InChI InChI=1S/C19H22N2S/c1-14(15-7-6-11-20-13-15)19-16-8-4-5-9-17(16)22-18(19)10-12-21(2)3/h4-9,11,13-14H,10,12H2,1-3H3
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>5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from human ERG


Bioorg Med Chem Lett 20: 2316-20 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50352338
PNG
(CHEMBL1822858)
Show SMILES C(COc1ccc(cc1)-c1ccc2OCOc2c1)CN1CCCCC1
Show InChI InChI=1S/C21H25NO3/c1-2-11-22(12-3-1)13-4-14-23-19-8-5-17(6-9-19)18-7-10-20-21(15-18)25-16-24-20/h5-10,15H,1-4,11-14,16H2
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5n/an/an/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay


Bioorg Med Chem Lett 21: 5378-83 (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315674
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-3-yl)py...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnc1
Show InChI InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-7-4-3-5-8-21)28(35)26-18-33(23-9-6-12-32-14-23)17-25(26)24-11-10-22(30)13-27(24)31/h3-14,19-20,25-26,36H,15-18H2,1-2H3/t19-,20+,25-,26+,29-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315676
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(tetrahydro-2H-p...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CCOCC1
Show InChI InChI=1S/C29H36F2N2O3/c1-19-15-33(16-20(2)29(19,35)21-6-4-3-5-7-21)28(34)26-18-32(23-10-12-36-13-11-23)17-25(26)24-9-8-22(30)14-27(24)31/h3-9,14,19-20,23,25-26,35H,10-13,15-18H2,1-2H3/t19-,20+,25-,26+,29-/m1/s1
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>5.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319946
PNG
((1S,4S)-2-(5-(benzofuran-5-yl)pyrazin-2-yl)-5-meth...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2occc2c1
Show InChI InChI=1S/C18H18N4O/c1-21-10-15-7-14(21)11-22(15)18-9-19-16(8-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,14-15H,7,10-11H2,1H3/t14-,15-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315686
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccn1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
Show InChI InChI=1S/C27H35F2N3O2/c1-17-13-31(14-18(2)27(17,34)24-8-6-7-11-30-24)25(33)22-16-32(26(3,4)5)15-21(22)20-10-9-19(28)12-23(20)29/h6-12,17-18,21-22,34H,13-16H2,1-5H3/t17-,18+,21-,22+,27-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315677
PNG
(((3R,4S)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CCC1
Show InChI InChI=1S/C28H34F2N2O2/c1-18-14-32(15-19(2)28(18,34)20-7-4-3-5-8-20)27(33)25-17-31(22-9-6-10-22)16-24(25)23-12-11-21(29)13-26(23)30/h3-5,7-8,11-13,18-19,22,24-25,34H,6,9-10,14-17H2,1-2H3/t18-,19+,24-,25+,28-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50427960
PNG
(CHEMBL2324244)
Show SMILES C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
Show InChI InChI=1S/C24H26Cl2NO2/c1-27-21(7-3-17-28-23-13-9-19(25)10-14-23)5-2-6-22(27)8-4-18-29-24-15-11-20(26)12-16-24/h2,5-6,9-16H,3-4,7-8,17-18H2,1H3/q+1
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6n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(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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6.40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315680
PNG
(((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F
Show InChI InChI=1S/C24H28F2N2O2/c1-15-13-28(14-16(2)24(15,30)17-6-4-3-5-7-17)23(29)21-12-27-11-20(21)19-9-8-18(25)10-22(19)26/h3-10,15-16,20-21,27,30H,11-14H2,1-2H3/t15-,16+,20-,21+,24-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50214372
PNG
(24-{[(6-{[2-(4-methanesulfonamidophenoxy)ethyl][2-...)
Show SMILES CC1(C)C2=C3CC4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12
Show InChI InChI=1S/C55H70N6O10S3/c1-54(2)45-33-38(13-21-47(45)60-29-24-49-43(52(54)60)36-44-50(71-49)25-30-61-48-22-20-42(74(67,68)69)35-46(48)55(3,4)53(44)61)34-51(62)56-26-9-7-8-10-27-59(28-23-37-11-14-39(15-12-37)57-72(5,63)64)31-32-70-41-18-16-40(17-19-41)58-73(6,65)66/h11-22,33,35,44,49-50,57-58H,7-10,23-32,34,36H2,1-6H3,(H-,56,62,67,68,69)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(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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7.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity at hERG expressed in HEK293 cells by fluorescence polarization assay


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315681
PNG
(((3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrroli...)
Show SMILES CC(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1C[C@H](C)[C@](O)([C@H](C)C1)c1ccccc1
Show InChI InChI=1S/C27H34F2N2O2/c1-17(2)30-15-23(22-11-10-21(28)12-25(22)29)24(16-30)26(32)31-13-18(3)27(33,19(4)14-31)20-8-6-5-7-9-20/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19+,23-,24+,27-/m0/s1
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>7.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50378743
PNG
(CHEMBL1204061)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccc(F)cc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
Show InChI InChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50352335
PNG
(CHEMBL1822861)
Show SMILES CCOC(=O)c1ccc(cc1)-c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H29NO3/c1-2-26-23(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27-18-6-17-24-15-4-3-5-16-24/h7-14H,2-6,15-18H2,1H3
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8n/an/an/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay


Bioorg Med Chem Lett 21: 5378-83 (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319937
PNG
((1S,4S)-2-(6-(benzofuran-5-yl)pyridazin-3-yl)-5-me...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2occc2c1
Show InChI InChI=1S/C18H18N4O/c1-21-10-15-9-14(21)11-22(15)18-5-3-16(19-20-18)12-2-4-17-13(8-12)6-7-23-17/h2-8,14-15H,9-11H2,1H3/t14-,15-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319952
PNG
(6-(5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C18H19N5/c1-22-10-15-7-14(22)11-23(15)18-9-20-17(8-21-18)13-3-2-12-4-5-19-16(12)6-13/h2-6,8-9,14-15,19H,7,10-11H2,1H3/t14-,15-/m0/s1
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9n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315679
PNG
(((3R,4S)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrro...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CC1
Show InChI InChI=1S/C27H32F2N2O2/c1-17-13-31(14-18(2)27(17,33)19-6-4-3-5-7-19)26(32)24-16-30(21-9-10-21)15-23(24)22-11-8-20(28)12-25(22)29/h3-8,11-12,17-18,21,23-24,33H,9-10,13-16H2,1-2H3/t17-,18+,23-,24+,27-/m1/s1
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>9.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50214373
PNG
(24-{5-[(6-{[2-(4-methanesulfonamidophenoxy)ethyl][...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CCCCCC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12
Show InChI InChI=1S/C59H76N6O10S3/c1-58(2)49-38-42(18-26-51(49)64-34-29-53-47(56(58)64)40-48-54(75-53)30-35-65-52-27-25-46(78(71,72)73)39-50(52)59(3,4)57(48)65)14-10-9-11-15-55(66)60-31-12-7-8-13-32-63(33-28-41-16-19-43(20-17-41)61-76(5,67)68)36-37-74-45-23-21-44(22-24-45)62-77(6,69)70/h16-27,38-40,53-54,61-62H,7-15,28-37H2,1-6H3,(H-,60,66,71,72,73)
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA


J Med Chem 50: 2931-41 (2007)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315691
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccc(Cl)cc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
Show InChI InChI=1S/C28H35ClF2N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28-/m0/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315692
PNG
(CHEMBL1090488 | CHEMBL1204059)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
Show InChI InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319960
PNG
((1S,4S)-2-methyl-5-(5-phenylpyridin-2-yl)-2,5-diaz...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccccc1
Show InChI InChI=1S/C17H19N3/c1-19-11-16-9-15(19)12-20(16)17-8-7-14(10-18-17)13-5-3-2-4-6-13/h2-8,10,15-16H,9,11-12H2,1H3/t15-,16-/m0/s1
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10n/an/an/an/an/an/an/an/a



Abbott Park

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp


Bioorg Med Chem Lett 20: 3636-9 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50378747
PNG
(CHEMBL1204056)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)C1CC1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnn1
Show InChI InChI=1S/C25H30F2N4O2/c1-15-11-31(12-16(2)25(15,33)17-5-6-17)24(32)21-14-30(23-4-3-9-28-29-23)13-20(21)19-8-7-18(26)10-22(19)27/h3-4,7-10,15-17,20-21,33H,5-6,11-14H2,1-2H3/t15-,16+,20-,21+,25-/m1/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)

More data for this
Ligand-Target Pair
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