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PubMed code 17107796

Compile data set for download or QSAR
Found 26 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
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198574
PNG
((S)-4-(4-chlorophenethyl)-1-(6-((diethylamino)-met...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(Cl)cc2)CC1=O
Show InChI InChI=1S/C27H36ClN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3/t26-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198573
PNG
((S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(F)cc2)CC1=O
Show InChI InChI=1S/C27H36FN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3/t26-/m0/s1
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15n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to MCH-R1


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198582
PNG
((S)-4-(2-cyclohexylethyl)-1-(6-((diethylamino)meth...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCC2CCCCC2)CC1=O
Show InChI InChI=1S/C27H43N3O/c1-3-28(4-2)20-23-10-11-25-19-26(13-12-24(25)18-23)30-17-16-29(21-27(30)31)15-14-22-8-6-5-7-9-22/h10-11,18,22,26H,3-9,12-17,19-21H2,1-2H3/t26-/m0/s1
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32n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198575
PNG
(1-((S)-6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCC2CCCS2)CC1=O
Show InChI InChI=1S/C25H39N3OS/c1-3-26(4-2)18-20-7-8-22-17-23(10-9-21(22)16-20)28-14-13-27(19-25(28)29)12-11-24-6-5-15-30-24/h7-8,16,23-24H,3-6,9-15,17-19H2,1-2H3/t23-,24?/m0/s1
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47n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198577
PNG
((S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2cccc(c2)C(F)(F)F)CC1=O
Show InChI InChI=1S/C28H36F3N3O/c1-3-32(4-2)19-22-8-9-24-18-26(11-10-23(24)16-22)34-15-14-33(20-27(34)35)13-12-21-6-5-7-25(17-21)28(29,30)31/h5-9,16-17,26H,3-4,10-15,18-20H2,1-2H3/t26-/m0/s1
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93n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198584
PNG
((S)-4-(4-fluorophenethyl)-1-(6-((4-(trifluoromethy...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCC(CC5)C(F)(F)F)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C29H35F4N3O/c30-26-6-2-21(3-7-26)9-12-35-15-16-36(28(37)20-35)27-8-5-23-17-22(1-4-24(23)18-27)19-34-13-10-25(11-14-34)29(31,32)33/h1-4,6-7,17,25,27H,5,8-16,18-20H2/t27-/m0/s1
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8.70E+3n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198576
PNG
((S)-4-(4-fluorophenethyl)-1-(6-(morpholinomethyl)-...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCOCC5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C27H34FN3O2/c28-25-6-2-21(3-7-25)9-10-29-11-12-31(27(32)20-29)26-8-5-23-17-22(1-4-24(23)18-26)19-30-13-15-33-16-14-30/h1-4,6-7,17,26H,5,8-16,18-20H2/t26-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198572
PNG
((S)-1-(6-((4-acetylpiperazin-1-yl)methyl)-1,2,3,4-...)
Show SMILES CC(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N2CCN(CCc3ccc(F)cc3)CC2=O)CC1
Show InChI InChI=1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198581
PNG
((S)-4-(4-fluorophenethyl)-1-(6-((4-(methylsulfonyl...)
Show SMILES CS(=O)(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N2CCN(CCc3ccc(F)cc3)CC2=O)CC1
Show InChI InChI=1S/C28H37FN4O3S/c1-37(35,36)32-15-12-31(13-16-32)20-23-2-5-25-19-27(9-6-24(25)18-23)33-17-14-30(21-28(33)34)11-10-22-3-7-26(29)8-4-22/h2-5,7-8,18,27H,6,9-17,19-21H2,1H3/t27-/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198571
PNG
((S)-1-(6-((1H-imidazol-1-yl)methyl)-1,2,3,4-tetrah...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(Cn5ccnc5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C26H29FN4O/c27-24-6-2-20(3-7-24)9-11-29-13-14-31(26(32)18-29)25-8-5-22-15-21(1-4-23(22)16-25)17-30-12-10-28-19-30/h1-4,6-7,10,12,15,19,25H,5,8-9,11,13-14,16-18H2/t25-/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198583
PNG
(1-((S)-6-(((2R,6S)-2,6-dimethylpiperidin-1-yl)meth...)
Show SMILES C[C@H]1CCC[C@@H](C)N1Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(F)cc2)CC1=O
Show InChI InChI=1S/C30H40FN3O/c1-22-4-3-5-23(2)34(22)20-25-6-9-27-19-29(13-10-26(27)18-25)33-17-16-32(21-30(33)35)15-14-24-7-11-28(31)12-8-24/h6-9,11-12,18,22-23,29H,3-5,10,13-17,19-21H2,1-2H3/t22-,23+,29-/m0/s1
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6.20E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198580
PNG
(4-{[(6S)-6-{4-[2-(4-fluorophenyl)ethyl]-2-oxopiper...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCS(=O)(=O)CC5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C27H34FN3O3S/c28-25-6-2-21(3-7-25)9-10-29-11-12-31(27(32)20-29)26-8-5-23-17-22(1-4-24(23)18-26)19-30-13-15-35(33,34)16-14-30/h1-4,6-7,17,26H,5,8-16,18-20H2/t26-/m0/s1
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9.40E+4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198578
PNG
((S)-4-(4-fluorophenethyl)-1-(6-((2,2,2-trifluoroet...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CNCC(F)(F)F)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C25H29F4N3O/c26-22-6-2-18(3-7-22)9-10-31-11-12-32(24(33)16-31)23-8-5-20-13-19(1-4-21(20)14-23)15-30-17-25(27,28)29/h1-4,6-7,13,23,30H,5,8-12,14-17H2/t23-/m0/s1
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1.00E+5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50198579
PNG
(2-((((S)-6-(4-(4-fluorophenethyl)-2-oxopiperazin-1...)
Show SMILES CN(C)C(=O)C(CO)N(C)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(F)cc2)CC1=O
Show InChI InChI=1S/C29H39FN4O3/c1-31(2)29(37)27(20-35)32(3)18-22-4-7-24-17-26(11-8-23(24)16-22)34-15-14-33(19-28(34)36)13-12-21-5-9-25(30)10-6-21/h4-7,9-10,16,26-27,35H,8,11-15,17-20H2,1-3H3/t26-,27?/m0/s1
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2.70E+5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198577
PNG
((S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2cccc(c2)C(F)(F)F)CC1=O
Show InChI InChI=1S/C28H36F3N3O/c1-3-32(4-2)19-22-8-9-24-18-26(11-10-23(24)16-22)34-15-14-33(20-27(34)35)13-12-21-6-5-7-25(17-21)28(29,30)31/h5-9,16-17,26H,3-4,10-15,18-20H2,1-2H3/t26-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198584
PNG
((S)-4-(4-fluorophenethyl)-1-(6-((4-(trifluoromethy...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCC(CC5)C(F)(F)F)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C29H35F4N3O/c30-26-6-2-21(3-7-26)9-12-35-15-16-36(28(37)20-35)27-8-5-23-17-22(1-4-24(23)18-27)19-34-13-10-25(11-14-34)29(31,32)33/h1-4,6-7,17,25,27H,5,8-16,18-20H2/t27-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198582
PNG
((S)-4-(2-cyclohexylethyl)-1-(6-((diethylamino)meth...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCC2CCCCC2)CC1=O
Show InChI InChI=1S/C27H43N3O/c1-3-28(4-2)20-23-10-11-25-19-26(13-12-24(25)18-23)30-17-16-29(21-27(30)31)15-14-22-8-6-5-7-9-22/h10-11,18,22,26H,3-9,12-17,19-21H2,1-2H3/t26-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198574
PNG
((S)-4-(4-chlorophenethyl)-1-(6-((diethylamino)-met...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(Cl)cc2)CC1=O
Show InChI InChI=1S/C27H36ClN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3/t26-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198571
PNG
((S)-1-(6-((1H-imidazol-1-yl)methyl)-1,2,3,4-tetrah...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(Cn5ccnc5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C26H29FN4O/c27-24-6-2-20(3-7-24)9-11-29-13-14-31(26(32)18-29)25-8-5-22-15-21(1-4-23(22)16-25)17-30-12-10-28-19-30/h1-4,6-7,10,12,15,19,25H,5,8-9,11,13-14,16-18H2/t25-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198573
PNG
((S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(F)cc2)CC1=O
Show InChI InChI=1S/C27H36FN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3/t26-/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198576
PNG
((S)-4-(4-fluorophenethyl)-1-(6-(morpholinomethyl)-...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCOCC5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C27H34FN3O2/c28-25-6-2-21(3-7-25)9-10-29-11-12-31(27(32)20-29)26-8-5-23-17-22(1-4-24(23)18-26)19-30-13-15-33-16-14-30/h1-4,6-7,17,26H,5,8-16,18-20H2/t26-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198581
PNG
((S)-4-(4-fluorophenethyl)-1-(6-((4-(methylsulfonyl...)
Show SMILES CS(=O)(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N2CCN(CCc3ccc(F)cc3)CC2=O)CC1
Show InChI InChI=1S/C28H37FN4O3S/c1-37(35,36)32-15-12-31(13-16-32)20-23-2-5-25-19-27(9-6-24(25)18-23)33-17-14-30(21-28(33)34)11-10-22-3-7-26(29)8-4-22/h2-5,7-8,18,27H,6,9-17,19-21H2,1H3/t27-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198575
PNG
(1-((S)-6-((diethylamino)methyl)-1,2,3,4-tetrahydro...)
Show SMILES CCN(CC)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCC2CCCS2)CC1=O
Show InChI InChI=1S/C25H39N3OS/c1-3-26(4-2)18-20-7-8-22-17-23(10-9-21(22)16-20)28-14-13-27(19-25(28)29)12-11-24-6-5-15-30-24/h7-8,16,23-24H,3-6,9-15,17-19H2,1-2H3/t23-,24?/m0/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198580
PNG
(4-{[(6S)-6-{4-[2-(4-fluorophenyl)ethyl]-2-oxopiper...)
Show SMILES Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCS(=O)(=O)CC5)ccc4C3)C(=O)C2)cc1
Show InChI InChI=1S/C27H34FN3O3S/c28-25-6-2-21(3-7-25)9-10-29-11-12-31(27(32)20-29)26-8-5-23-17-22(1-4-24(23)18-26)19-30-13-15-35(33,34)16-14-30/h1-4,6-7,17,26H,5,8-16,18-20H2/t26-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198579
PNG
(2-((((S)-6-(4-(4-fluorophenethyl)-2-oxopiperazin-1...)
Show SMILES CN(C)C(=O)C(CO)N(C)Cc1ccc2C[C@H](CCc2c1)N1CCN(CCc2ccc(F)cc2)CC1=O
Show InChI InChI=1S/C29H39FN4O3/c1-31(2)29(37)27(20-35)32(3)18-22-4-7-24-17-26(11-8-23(24)16-22)34-15-14-33(19-28(34)36)13-12-21-5-9-25(30)10-6-21/h4-7,9-10,16,26-27,35H,8,11-15,17-20H2,1-3H3/t26-,27?/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50198572
PNG
((S)-1-(6-((4-acetylpiperazin-1-yl)methyl)-1,2,3,4-...)
Show SMILES CC(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N2CCN(CCc3ccc(F)cc3)CC2=O)CC1
Show InChI InChI=1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to hERG


Bioorg Med Chem Lett 17: 819-22 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.052
BindingDB Entry DOI: 10.7270/Q2736QKD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%