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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'klaasse' and Initial = 'e'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM89440
PNG
(4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium;to...)
Show SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
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0.400n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095760
PNG
(CHEMBL3093959)
Show SMILES CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H32ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-11,16-17H2,1-2H3
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8.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494716
PNG
(CHEMBL3093986)
Show SMILES CCCCCCCN(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
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9.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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11n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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12n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50370303
PNG
(CHEMBL605486)
Show SMILES Nc1nc(N=NNC(=O)Nc2cccc(Cl)c2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5|
Show InChI InChI=1S/C17H18ClN9O5/c18-7-2-1-3-8(4-7)21-17(31)25-26-24-16-22-13(19)10-14(23-16)27(6-20-10)15-12(30)11(29)9(5-28)32-15/h1-4,6,9,11-12,15,28-30H,5H2,(H4,19,21,22,23,24,25,31)/t9-,11-,12-,15?/m1/s1
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15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50370303
PNG
(CHEMBL605486)
Show SMILES Nc1nc(N=NNC(=O)Nc2cccc(Cl)c2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5|
Show InChI InChI=1S/C17H18ClN9O5/c18-7-2-1-3-8(4-7)21-17(31)25-26-24-16-22-13(19)10-14(23-16)27(6-20-10)15-12(30)11(29)9(5-28)32-15/h1-4,6,9,11-12,15,28-30H,5H2,(H4,19,21,22,23,24,25,31)/t9-,11-,12-,15?/m1/s1
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59n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494719
PNG
(CHEMBL3093976)
Show SMILES CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3
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148n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494720
PNG
(CHEMBL3093969)
Show SMILES CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3
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167n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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281n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494731
PNG
(CHEMBL3093982)
Show SMILES CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClNO/c1-3-5-6-7-8-15-21(4-2)16-9-10-17-22-19-13-11-18(20)12-14-19/h11-14H,3-8,15-17H2,1-2H3
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478n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50370311
PNG
(CHEMBL603394)
Show SMILES Nc1nc(NN=NC(=O)Oc2ccccc2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:6.6|
Show InChI InChI=1S/C17H18N8O6/c18-13-10-14(25(7-19-10)15-12(28)11(27)9(6-26)31-15)21-16(20-13)22-24-23-17(29)30-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,26-28H,6H2,(H3,18,20,21,22,23,29)/t9-,11-,12-,15?/m1/s1
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577n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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639n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494724
PNG
(CHEMBL3093979)
Show SMILES CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN/c1-3-5-14-19(4-2)15-8-6-7-9-16-10-12-17(18)13-11-16/h10-13H,3-5,14-15H2,1-2H3
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1.92E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of cAMP formation in CHO cells expressing adenosine A1 receptor


J Med Chem 46: 1492-503 (2003)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494721
PNG
(CHEMBL3093957)
Show SMILES [I-].CCCCCCC[N+](CC)(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H35ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h10,12,14-17H,4-9,11,13,18-19H2,1-3H3/q+1/b12-10+
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n/an/a 1.5n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM89440
PNG
(4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium;to...)
Show SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
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n/an/a 2n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
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 4.10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095760
PNG
(CHEMBL3093959)
Show SMILES CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H32ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-11,16-17H2,1-2H3
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n/an/a 4.30n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494720
PNG
(CHEMBL3093969)
Show SMILES CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3
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n/an/a 4.90n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494716
PNG
(CHEMBL3093986)
Show SMILES CCCCCCCN(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
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n/an/a<5n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427986
PNG
(CHEMBL2324254)
Show SMILES CN(CCOc1ccc(C)cc1)CCc1ccc(C)cc1
Show InChI InChI=1S/C19H25NO/c1-16-4-8-18(9-5-16)12-13-20(3)14-15-21-19-10-6-17(2)7-11-19/h4-11H,12-15H2,1-3H3
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n/an/a 5.10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427984
PNG
(CHEMBL2324257)
Show SMILES Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1
Show InChI InChI=1S/C23H23Cl2NO2/c24-18-8-12-22(13-9-18)27-16-2-6-20-4-1-5-21(26-20)7-3-17-28-23-14-10-19(25)11-15-23/h1,4-5,8-15H,2-3,6-7,16-17H2
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n/an/a 9.90n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427981
PNG
(CHEMBL2324260)
Show SMILES Cc1ccc(Cc2cccc(COc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C22H24NO/c1-17-7-11-19(12-8-17)15-20-5-4-6-21(23(20)3)16-24-22-13-9-18(2)10-14-22/h4-14H,15-16H2,1-3H3/q+1
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n/an/a>10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427983
PNG
(CHEMBL2324258)
Show SMILES Cc1ccc(Cc2cccc(COc3ccc(C)cc3)n2)cc1
Show InChI InChI=1S/C21H21NO/c1-16-6-10-18(11-7-16)14-19-4-3-5-20(22-19)15-23-21-12-8-17(2)9-13-21/h3-13H,14-15H2,1-2H3
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n/an/a>10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427982
PNG
(CHEMBL2324259)
Show SMILES Cc1ccc(Cc2ccnc(COc3ccc(C)cc3)c2)cc1
Show InChI InChI=1S/C21H21NO/c1-16-3-7-18(8-4-16)13-19-11-12-22-20(14-19)15-23-21-9-5-17(2)6-10-21/h3-12,14H,13,15H2,1-2H3
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n/an/a>10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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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n/an/a 14n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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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n/an/a 15n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427952
PNG
(CHEMBL2325199)
Show SMILES Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C28H36NO2/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26/h4,9-18H,5-8,19-22H2,1-3H3/q+1
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n/an/a 24n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427974
PNG
(CHEMBL2325204)
Show SMILES Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C24H28N/c1-19-7-11-21(12-8-19)15-17-23-5-4-6-24(25(23)3)18-16-22-13-9-20(2)10-14-22/h4-14H,15-18H2,1-3H3/q+1
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n/an/a 24n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427951
PNG
(CHEMBL2325200)
Show SMILES Cc1ccc(cc1)C#CCOCc1cccc(COCC#Cc2ccc(C)cc2)[n+]1C
Show InChI InChI=1S/C28H28NO2/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26/h4,9-18H,19-22H2,1-3H3/q+1
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n/an/a 40n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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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n/an/a 40n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095760
PNG
(CHEMBL3093959)
Show SMILES CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H32ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-11,16-17H2,1-2H3
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n/an/a 43n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494716
PNG
(CHEMBL3093986)
Show SMILES CCCCCCCN(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
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n/an/a 49n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM89440
PNG
(4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium;to...)
Show SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
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n/an/a 50n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494719
PNG
(CHEMBL3093976)
Show SMILES CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3
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n/an/a 53n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427979
PNG
(CHEMBL2324262)
Show SMILES Cc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C22H24NO2/c1-17-7-11-21(12-8-17)24-15-19-5-4-6-20(23(19)3)16-25-22-13-9-18(2)10-14-22/h4-14H,15-16H2,1-3H3/q+1
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n/an/a 53n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494731
PNG
(CHEMBL3093982)
Show SMILES CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClNO/c1-3-5-6-7-8-15-21(4-2)16-9-10-17-22-19-13-11-18(20)12-14-19/h11-14H,3-8,15-17H2,1-2H3
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n/an/a 58n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494733
PNG
(CHEMBL3093962)
Show SMILES CCCCCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H31N/c1-2-3-4-5-9-14-20-15-12-19(13-16-20)17-18-10-7-6-8-11-18/h6-8,10-11,19H,2-5,9,12-17H2,1H3
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n/an/a 58n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427959
PNG
(CHEMBL2324245)
Show SMILES C[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1
Show InChI InChI=1S/C24H26Cl2NO2/c1-27-21(11-5-15-28-23-13-2-7-19(25)17-23)9-4-10-22(27)12-6-16-29-24-14-3-8-20(26)18-24/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3/q+1
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n/an/a 60n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427957
PNG
(2,6-Bis(Phenoxymethyl)Pyridine | CHEMBL2324247)
Show SMILES C(Oc1ccccc1)c1cccc(COc2ccccc2)n1
Show InChI InChI=1S/C19H17NO2/c1-3-10-18(11-4-1)21-14-16-8-7-9-17(20-16)15-22-19-12-5-2-6-13-19/h1-13H,14-15H2
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n/an/a 74n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427958
PNG
(CHEMBL2324246)
Show SMILES C[n+]1c(CCCOc2ccccc2Cl)cccc1CCCOc1ccccc1Cl
Show InChI InChI=1S/C24H26Cl2NO2/c1-27-19(11-7-17-28-23-15-4-2-13-21(23)25)9-6-10-20(27)12-8-18-29-24-16-5-3-14-22(24)26/h2-6,9-10,13-16H,7-8,11-12,17-18H2,1H3/q+1
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n/an/a 74n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427950
PNG
(CHEMBL2325205)
Show SMILES Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C26H32NO2/c1-21-11-15-25(16-12-21)28-19-5-9-23-7-4-8-24(27(23)3)10-6-20-29-26-17-13-22(2)14-18-26/h4,7-8,11-18H,5-6,9-10,19-20H2,1-3H3/q+1
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n/an/a 86n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427978
PNG
(CHEMBL2324263)
Show SMILES Cc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C24H28NO2/c1-19-7-11-21(12-8-19)15-26-17-23-5-4-6-24(25(23)3)18-27-16-22-13-9-20(2)10-14-22/h4-14H,15-18H2,1-3H3/q+1
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n/an/a 107n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494747
PNG
(CHEMBL3093961)
Show SMILES CCCCCCCN(CC)CCCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H34ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-12,17-18H2,1-2H3
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n/an/a 123n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50494732
PNG
(CHEMBL3093963)
Show SMILES CCCCCCCN1CCC(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C19H29NO/c1-2-3-4-5-9-14-20-15-12-18(13-16-20)19(21)17-10-7-6-8-11-17/h6-8,10-11,18H,2-5,9,12-16H2,1H3
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n/an/a 124n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427977
PNG
(CHEMBL2324264)
Show SMILES Cc1ccc(CCOCc2cccc(COCCc3ccc(C)cc3)[n+]2C)cc1
Show InChI InChI=1S/C26H32NO2/c1-21-7-11-23(12-8-21)15-17-28-19-25-5-4-6-26(27(25)3)20-29-18-16-24-13-9-22(2)10-14-24/h4-14H,15-20H2,1-3H3/q+1
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n/an/a 135n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427953
PNG
(CHEMBL2324256)
Show SMILES Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1
Show InChI InChI=1S/C25H30N2O2/c1-19-7-11-24(12-8-19)28-15-3-5-22-17-21(26)18-23(27-22)6-4-16-29-25-13-9-20(2)10-14-25/h7-14,17-18H,3-6,15-16H2,1-2H3,(H2,26,27)
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n/an/a 146n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG K+ channel expressed in HEK293 cells after 15 mins by patch clamp assay


J Med Chem 56: 2828-40 (2013)


Article DOI: 10.1021/jm301564f
BindingDB Entry DOI: 10.7270/Q22V2HG3
More data for this
Ligand-Target Pair
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