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PubMed code 21411321

Compile data set for download or QSAR
Found 28 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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418110
PNG
(CHEMBL1762804)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCCCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3OS/c1-26(11-12-28-2)14-18-16-29-23(25-18)20-15-27(13-17-7-4-3-5-8-17)22-19(20)9-6-10-21(22)24/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3
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PubMed
251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418117
PNG
(CHEMBL1762815)
Show SMILES CCc1sc(nc1CN(CCO)C(C)C)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H34ClN3O2S/c1-4-23-22(16-28(10-11-30)17(2)3)27-25(32-23)20-15-29(14-18-8-12-31-13-9-18)24-19(20)6-5-7-21(24)26/h5-7,15,17-18,30H,4,8-14,16H2,1-3H3
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251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418122
PNG
(CHEMBL1762814)
Show SMILES CCN(CCO)Cc1nc(sc1CC)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H32ClN3O2S/c1-3-22-21(16-27(4-2)10-11-29)26-24(31-22)19-15-28(14-17-8-12-30-13-9-17)23-18(19)6-5-7-20(23)25/h5-7,15,17,29H,3-4,8-14,16H2,1-2H3
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316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418109
PNG
(CHEMBL1760028)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418118
PNG
(CHEMBL1762816)
Show SMILES CC(C)N(CCO)Cc1nc(sc1Cl)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H29Cl2N3O2S/c1-15(2)27(8-9-29)14-20-22(25)31-23(26-20)18-13-28(12-16-6-10-30-11-7-16)21-17(18)4-3-5-19(21)24/h3-5,13,15-16,29H,6-12,14H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418116
PNG
(CHEMBL1762813)
Show SMILES CCc1sc(nc1CN(C)CCO)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-3-21-20(15-26(2)9-10-28)25-23(30-21)18-14-27(13-16-7-11-29-12-8-16)22-17(18)5-4-6-19(22)24/h4-6,14,16,28H,3,7-13,15H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418108
PNG
(CHEMBL1762803)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C22H26ClN3OS/c23-20-5-3-4-18-19(14-26(21(18)20)12-16-6-10-27-11-7-16)22-24-17(15-28-22)13-25-8-1-2-9-25/h3-5,14-16H,1-2,6-13H2
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418107
PNG
(CHEMBL1762802)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(F)cccc12
Show InChI InChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418112
PNG
(CHEMBL1762807)
Show SMILES CCN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-2-25(8-9-27)13-17-15-29-22(24-17)19-14-26(12-16-6-10-28-11-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16,27H,2,6-13H2,1H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418119
PNG
(CHEMBL1762805)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-25(8-11-27-2)13-17-15-29-22(24-17)19-14-26(12-16-6-9-28-10-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418105
PNG
(CHEMBL1762799)
Show SMILES CCc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C24H31N3OS/c1-2-19-6-5-7-21-22(16-27(23(19)21)14-18-8-12-28-13-9-18)24-25-20(17-29-24)15-26-10-3-4-11-26/h5-7,16-18H,2-4,8-15H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418106
PNG
(CHEMBL1762800)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(CC)cccc12
Show InChI InChI=1S/C24H33N3OS/c1-4-19-8-7-9-21-22(24-25-20(17-29-24)15-26(5-2)6-3)16-27(23(19)21)14-18-10-12-28-13-11-18/h7-9,16-18H,4-6,10-15H2,1-3H3
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1.26E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418120
PNG
(CHEMBL1762801)
Show SMILES Fc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C22H26FN3OS/c23-20-5-3-4-18-19(14-26(21(18)20)12-16-6-10-27-11-7-16)22-24-17(15-28-22)13-25-8-1-2-9-25/h3-5,14-16H,1-2,6-13H2
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418113
PNG
(CHEMBL1762810)
Show SMILES COC1CCN(Cc2csc(n2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C24H30ClN3O2S/c1-29-19-5-9-27(10-6-19)14-18-16-31-24(26-18)21-15-28(13-17-7-11-30-12-8-17)23-20(21)3-2-4-22(23)25/h2-4,15-17,19H,5-14H2,1H3
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418111
PNG
(CHEMBL1762806)
Show SMILES CN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClN3O2S/c1-24(7-8-26)12-16-14-28-21(23-16)18-13-25(11-15-5-9-27-10-6-15)20-17(18)3-2-4-19(20)22/h2-4,13-15,26H,5-12H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418115
PNG
(CHEMBL1762812)
Show SMILES OCCN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O3S/c23-20-3-1-2-18-19(14-26(21(18)20)12-16-4-10-29-11-5-16)22-24-17(15-30-22)13-25(6-8-27)7-9-28/h1-3,14-16,27-28H,4-13H2
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2.51E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418121
PNG
(CHEMBL1762809)
Show SMILES OC1CCN(Cc2csc(n2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H28ClN3O2S/c24-21-3-1-2-19-20(14-27(22(19)21)12-16-6-10-29-11-7-16)23-25-17(15-30-23)13-26-8-4-18(28)5-9-26/h1-3,14-16,18,28H,4-13H2
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2.51E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418114
PNG
(CHEMBL1762811)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCOCC2)cs1
Show InChI InChI=1S/C22H26ClN3O2S/c23-20-3-1-2-18-19(14-26(21(18)20)12-16-4-8-27-9-5-16)22-24-17(15-29-22)13-25-6-10-28-11-7-25/h1-3,14-16H,4-13H2
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3.98E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a 9.78E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using 7-benzyloxyquinoline as a substrate


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using dibenzylfluorescein as a substrate


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%