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PubMed code 28958623

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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PubMed
 20n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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 50n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat salivary gland adrenergic alpha1a receptor

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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 501n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from recombinant human 5-ht2C expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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PubMed
 794n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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 2.00E+3n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from recombinant human 5-ht2C expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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 2.00E+3n/an/an/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat salivary gland adrenergic alpha1a receptor

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262528
PNG
(CHEMBL4088039)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c2ncccc2c1
Show InChI InChI=1S/C28H43N3O3S/c1-2-3-10-23-21-24-11-9-16-29-28(24)27(22-23)34-25-14-19-31(20-15-25)18-8-7-17-30-35(32,33)26-12-5-4-6-13-26/h9,11,16,21-22,25-26,30H,2-8,10,12-15,17-20H2,1H3
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n/an/a 18n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262520
PNG
(CHEMBL4098192)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H35N3O3S/c1-3-4-8-19-17-20-9-7-12-24-23(20)22(18-19)29-21-10-15-26(16-11-21)14-6-5-13-25-30(2,27)28/h7,9,12,17-18,21,25H,3-6,8,10-11,13-16H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262537
PNG
(CHEMBL4080880)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S/c1-3-5-8-20-18-21-9-6-12-25-24(21)23(19-20)29-22-10-14-26(15-11-22)13-7-17-30(27,28)16-4-2/h6,9,12,18-19,22H,3-5,7-8,10-11,13-17H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262527
PNG
(CHEMBL4082646)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C26H41N3O3S/c1-4-5-9-22-18-23-10-8-13-27-26(23)25(19-22)32-24-11-16-29(17-12-24)15-7-6-14-28-33(30,31)20-21(2)3/h8,10,13,18-19,21,24,28H,4-7,9,11-12,14-17,20H2,1-3H3
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n/an/a 44n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262519
PNG
(CHEMBL4080166)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H35N3O3S/c1-3-5-8-19-17-20-9-6-12-24-23(20)22(18-19)29-21-10-15-26(16-11-21)14-7-13-25-30(27,28)4-2/h6,9,12,17-18,21,25H,3-5,7-8,10-11,13-16H2,1-2H3
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n/an/a 63n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262495
PNG
(CHEMBL4098917)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H34N2O3S/c1-3-5-8-19-17-20-9-6-12-24-23(20)22(18-19)28-21-10-14-25(15-11-21)13-7-16-29(26,27)4-2/h6,9,12,17-18,21H,3-5,7-8,10-11,13-16H2,1-2H3
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n/an/a 76n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262491
PNG
(CHEMBL4079248)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C22H33N3O3S/c1-3-5-7-18-16-19-8-6-11-23-22(19)21(17-18)28-20-9-13-25(14-10-20)15-12-24-29(26,27)4-2/h6,8,11,16-17,20,24H,3-5,7,9-10,12-15H2,1-2H3
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n/an/a 76n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a 78n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262538
PNG
(CHEMBL4059750)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-3-5-9-21-19-22-10-8-13-26-25(22)24(20-21)31-23-11-16-28(17-12-23)15-7-6-14-27-32(29,30)18-4-2/h8,10,13,19-20,23,27H,3-7,9,11-12,14-18H2,1-2H3
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n/an/a 87n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262496
PNG
(CHEMBL4102287)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S/c1-4-5-8-20-17-21-9-6-12-25-24(21)23(18-20)29-22-10-14-26(15-11-22)13-7-16-30(27,28)19(2)3/h6,9,12,17-19,22H,4-5,7-8,10-11,13-16H2,1-3H3
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n/an/a 91n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262536
PNG
(CHEMBL4063163)
Show SMILES CCCCc1cc(OC2CCN(CCCCS(=O)(=O)NCCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-3-5-9-21-19-22-10-8-14-26-25(22)24(20-21)31-23-11-16-28(17-12-23)15-6-7-18-32(29,30)27-13-4-2/h8,10,14,19-20,23,27H,3-7,9,11-13,15-18H2,1-2H3
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n/an/a 95n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262526
PNG
(CHEMBL4060765)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-4-5-9-21-18-22-10-8-13-26-25(22)24(19-21)31-23-11-16-28(17-12-23)15-7-6-14-27-32(29,30)20(2)3/h8,10,13,18-20,23,27H,4-7,9,11-12,14-17H2,1-3H3
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n/an/a 129n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262518
PNG
(CHEMBL4068414)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S.2ClH/c1-4-6-8-20-17-21-9-7-13-25-24(21)23(18-20)29-22-11-15-26(16-12-22)14-10-19(3)30(27,28)5-2;;/h7,9,13,17-19,22H,4-6,8,10-12,14-16H2,1-3H3;2*1H
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n/an/a 199n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262518
PNG
(CHEMBL4068414)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S.2ClH/c1-4-6-8-20-17-21-9-7-13-25-24(21)23(18-20)29-22-11-15-26(16-12-22)14-10-19(3)30(27,28)5-2;;/h7,9,13,17-19,22H,4-6,8,10-12,14-16H2,1-3H3;2*1H
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n/an/a 200n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262568
PNG
(CHEMBL4065123)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCN(C)S(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-4-6-10-21-19-22-11-9-14-26-25(22)24(20-21)31-23-12-17-28(18-13-23)16-8-7-15-27(3)32(29,30)5-2/h9,11,14,19-20,23H,4-8,10,12-13,15-18H2,1-3H3
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n/an/a 251n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262535
PNG
(CHEMBL4069073)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-5-6-9-20-18-21-10-7-13-26-24(21)23(19-20)31-22-11-15-28(16-12-22)14-8-17-32(29,30)27-25(2,3)4/h7,10,13,18-19,22,27H,5-6,8-9,11-12,14-17H2,1-4H3
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n/an/a 282n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262512
PNG
(CHEMBL4095759)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C26H40N2O3S/c1-5-6-10-21-19-22-11-9-14-27-25(22)24(20-21)31-23-12-16-28(17-13-23)15-7-8-18-32(29,30)26(2,3)4/h9,11,14,19-20,23H,5-8,10,12-13,15-18H2,1-4H3
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n/an/a 302n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262493
PNG
(CHEMBL4060529)
Show SMILES Cl.Cl.COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C27H33ClN4O3.2ClH/c1-35-17-5-9-26(33)29-14-16-31-15-4-6-22(31)19-32-27(34)24-8-3-2-7-23(24)25(30-32)18-20-10-12-21(28)13-11-20;;/h2-3,7-8,10-13,22H,4-6,9,14-19H2,1H3,(H,29,33);2*1H/t22-;;/m1../s1
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n/an/a 398n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262497
PNG
(CHEMBL4084325)
Show SMILES CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H38N2O3S/c1-5-6-9-20-18-21-10-7-13-26-24(21)23(19-20)30-22-11-15-27(16-12-22)14-8-17-31(28,29)25(2,3)4/h7,10,13,18-19,22H,5-6,8-9,11-12,14-17H2,1-4H3
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n/an/a 468n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262529
PNG
(CHEMBL4090136)
Show SMILES CCCCc1cc(OC2CCN(CCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-5-6-8-19-17-20-9-7-12-25-23(20)22(18-19)30-21-10-13-27(14-11-21)15-16-31(28,29)26-24(2,3)4/h7,9,12,17-18,21,26H,5-6,8,10-11,13-16H2,1-4H3
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n/an/a 631n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a 631n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]AF-DX 384 from recombinant human M1 receptor expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50262494
PNG
(CHEMBL4085417)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C22H32N2O3S/c1-3-5-7-18-16-19-8-6-11-23-22(19)21(17-18)27-20-9-12-24(13-10-20)14-15-28(25,26)4-2/h6,8,11,16-17,20H,3-5,7,9-10,12-15H2,1-2H3
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n/an/a 1.66E+3n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Displacement of [3H]AF-DX 384 from recombinant human M1 receptor expressed in CHO cells

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a 3.10E+4n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3
PDB
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UniChem

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

Bioorg Med Chem Lett 27: 4914-4919 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.020
BindingDB Entry DOI: 10.7270/Q2ZS300C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%