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Compile Data Set for Download or QSAR

Found 346 hits with Last Name = 'boyd' and Initial = 'h'   
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))
BDBM50214370
PNG
(CHEMBL227134 | N-(4-{2-[[2-(4-methanesulfonylamino...)
Show SMILES CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)c2ccc([N+]([O-])=O)c3nonc23)cc1
Show InChI InChI=1S/C24H26N6O8S2/c1-39(33,34)27-18-5-3-17(4-6-18)13-14-29(21-11-12-22(30(31)32)24-23(21)25-38-26-24)15-16-37-20-9-7-19(8-10-20)28-40(2,35)36/h3-12,27-28H,13-16H2,1-2H3
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0.390n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


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



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214364
PNG
(11-ethyl-1-(3-{[2-(4-methanesulfonylamino-phenoxy)...)
Show SMILES CCN1CCCc2cc3NC4C=C5CCC[N+](CCCC(=O)N(CCOc6ccc(NS(C)(=O)=O)cc6)CCc6ccc(NS(C)(=O)=O)cc6)=C5C=C4Oc3cc12 |w:10.10,c:51,54,t:11|
Show InChI InChI=1S/C42H53N6O7S2/c1-4-46-20-5-8-31-26-36-40(28-38(31)46)55-41-29-39-32(27-37(41)43-36)9-6-21-47(39)22-7-10-42(49)48(23-19-30-11-13-33(14-12-30)44-56(2,50)51)24-25-54-35-17-15-34(16-18-35)45-57(3,52)53/h11-18,26-29,37,43-45H,4-10,19-25H2,1-3H3/q+1
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3.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
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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6.40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214372
PNG
(24-{[(6-{[2-(4-methanesulfonamidophenoxy)ethyl][2-...)
Show SMILES CC1(C)C2=C3CC4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:26.28,6.5,7.27,c:3,10|
Show InChI InChI=1S/C55H70N6O10S3/c1-54(2)45-33-38(13-21-47(45)60-29-24-49-43(52(54)60)36-44-50(71-49)25-30-61-48-22-20-42(74(67,68)69)35-46(48)55(3,4)53(44)61)34-51(62)56-26-9-7-8-10-27-59(28-23-37-11-14-39(15-12-37)57-72(5,63)64)31-32-70-41-18-16-40(17-19-41)58-73(6,65)66/h11-22,33,35,44,49-50,57-58H,7-10,23-32,34,36H2,1-6H3,(H-,56,62,67,68,69)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
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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7.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214373
PNG
(24-{5-[(6-{[2-(4-methanesulfonamidophenoxy)ethyl][...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CCCCCC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:7.27,26.30,c:3,5,10|
Show InChI InChI=1S/C59H76N6O10S3/c1-58(2)49-38-42(18-26-51(49)64-34-29-53-47(56(58)64)40-48-54(75-53)30-35-65-52-27-25-46(78(71,72)73)39-50(52)59(3,4)57(48)65)14-10-9-11-15-55(66)60-31-12-7-8-13-32-63(33-28-41-16-19-43(20-17-41)61-76(5,67)68)36-37-74-45-23-21-44(22-24-45)62-77(6,69)70/h16-27,38-40,53-54,61-62H,7-15,28-37H2,1-6H3,(H-,60,66,71,72,73)
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214369
PNG
(24-{[(5-{[2-(4-methanesulfonamidophenoxy)ethyl][2-...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:26.28,7.27,c:3,5,10|
Show InChI InChI=1S/C54H66N6O10S3/c1-53(2)44-32-37(12-20-46(44)59-28-23-48-42(51(53)59)35-43-49(70-48)24-29-60-47-21-19-41(73(66,67)68)34-45(47)54(3,4)52(43)60)33-50(61)55-25-8-7-9-26-58(27-22-36-10-13-38(14-11-36)56-71(5,62)63)30-31-69-40-17-15-39(16-18-40)57-72(6,64)65/h10-21,32,34-35,48-49,56-57H,7-9,22-31,33H2,1-6H3,(H-,55,61,66,67,68)
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13n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


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



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214376
PNG
(3,6-dihydroxy-N-(6-{[2-(4-methanesulfonamidophenox...)
Show SMILES CS(=O)(=O)Nc1ccc(CCN(CCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc23)CCOc2ccc(NS(C)(=O)=O)cc2)cc1
Show InChI InChI=1S/C46H50N4O10S2/c1-61(55,56)48-35-10-7-31(8-11-35)21-24-50(25-26-59-39-16-12-36(13-17-39)49-62(2,57)58)23-6-4-3-5-22-47-44(53)32-9-18-43-40(30-32)45(54)60-46(43)41-19-14-37(51)28-33(41)27-34-29-38(52)15-20-42(34)46/h7-20,28-30,48-49,51-52H,3-6,21-27H2,1-2H3,(H,47,53)
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15n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214371
PNG
(24-{[(4-{[2-(4-methanesulfonamidophenoxy)ethyl][2-...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:26.30,7.27,c:3,5,10|
Show InChI InChI=1S/C53H64N6O10S3/c1-52(2)43-31-36(11-19-45(43)58-27-22-47-41(50(52)58)34-42-48(69-47)23-28-59-46-20-18-40(72(65,66)67)33-44(46)53(3,4)51(42)59)32-49(60)54-24-7-8-25-57(26-21-35-9-12-37(13-10-35)55-70(5,61)62)29-30-68-39-16-14-38(15-17-39)56-71(6,63)64/h9-20,31,33-34,47-48,55-56H,7-8,21-30,32H2,1-6H3,(H-,54,60,65,66,67)
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18n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214374
PNG
(24-{2-[(6-{[2-(4-methanesulfonamidophenoxy)ethyl][...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CCC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:26.28,7.27,c:3,5,10|
Show InChI InChI=1S/C56H70N6O10S3/c1-55(2)46-35-39(13-22-48(46)61-31-26-50-44(53(55)61)37-45-51(72-50)27-32-62-49-23-21-43(75(68,69)70)36-47(49)56(3,4)54(45)62)14-24-52(63)57-28-9-7-8-10-29-60(30-25-38-11-15-40(16-12-38)58-73(5,64)65)33-34-71-42-19-17-41(18-20-42)59-74(6,66)67/h11-13,15-23,35-37,50-51,58-59H,7-10,14,24-34H2,1-6H3,(H-,57,63,68,69,70)
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19n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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19n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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19n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50085629
PNG
(2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-m...)
Show SMILES Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1=O
Show InChI InChI=1S/C25H28ClN3O3S/c1-29-13-12-18(16-23(29)31)15-20-17-27-25(28-24(20)32)33-14-6-4-2-3-5-7-22(30)19-8-10-21(26)11-9-19/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28,32)
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41n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Lipoprotein-associated phospholipase A2 (Lp-PLA2)


Bioorg Med Chem Lett 10: 395-8 (2000)


BindingDB Entry DOI: 10.7270/Q25X285S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214366
PNG
(3,6-bis(dimethylamino)-N-(6-{[2-(4-methanesulfonam...)
Show SMILES CN(C)c1ccc2c(Cc3cc(ccc3C22OC(=O)c3cc(ccc23)C(=O)NCCCCCCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCc2ccc(NS(C)(=O)=O)cc2)N(C)C)c1
Show InChI InChI=1S/C50H60N6O8S2/c1-54(2)41-18-23-45-37(32-41)31-38-33-42(55(3)4)19-24-46(38)50(45)47-22-13-36(34-44(47)49(58)64-50)48(57)51-26-9-7-8-10-27-56(28-25-35-11-14-39(15-12-35)52-65(5,59)60)29-30-63-43-20-16-40(17-21-43)53-66(6,61)62/h11-24,32-34,52-53H,7-10,25-31H2,1-6H3,(H,51,57)
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89n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214368
PNG
(24-{[(3-{[2-(4-methanesulfonamidophenoxy)ethyl][2-...)
Show SMILES CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc12 |w:26.28,7.27,c:3,5,10|
Show InChI InChI=1S/C52H62N6O10S3/c1-51(2)42-30-35(10-18-44(42)57-26-21-46-40(49(51)57)33-41-47(68-46)22-27-58-45-19-17-39(71(64,65)66)32-43(45)52(3,4)50(41)58)31-48(59)53-23-7-24-56(25-20-34-8-11-36(12-9-34)54-69(5,60)61)28-29-67-38-15-13-37(14-16-38)55-70(6,62)63/h8-19,30,32-33,46-47,54-55H,7,20-29,31H2,1-6H3,(H-,53,59,64,65,66)
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160n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM78577
PNG
(BEPRIDIL | BEPRIDIL HYDROCHLORIDE | Bepridil | MLS...)
Show SMILES CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
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184n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117922
PNG
((1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)...)
Show SMILES COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C |r|
Show InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
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190n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066694
PNG
((S)-2-[(R)-7-(3-Chloro-9H-fluoren-9-yl)-2-hydroxy-...)
Show SMILES O[C@H](CCCCCC1c2ccccc2-c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H27ClO6/c25-15-10-11-20-18(17-8-4-5-9-19(17)21(20)12-15)7-3-1-2-6-16(26)13-24(31,23(29)30)14-22(27)28/h4-5,8-12,16,18,26,31H,1-3,6-7,13-14H2,(H,27,28)(H,29,30)/t16-,18?,24+/m1/s1
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220n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM78577
PNG
(BEPRIDIL | BEPRIDIL HYDROCHLORIDE | Bepridil | MLS...)
Show SMILES CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
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291n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117922
PNG
((1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)...)
Show SMILES COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C |r|
Show InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
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353n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066673
PNG
((S)-2-[(R)-7-(5-Chloro-2-phenyl-indol-1-yl)-2-hydr...)
Show SMILES O[C@H](CCCCCn1c(cc2cc(Cl)ccc12)-c1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28ClNO6/c26-19-10-11-21-18(13-19)14-22(17-7-3-1-4-8-17)27(21)12-6-2-5-9-20(28)15-25(33,24(31)32)16-23(29)30/h1,3-4,7-8,10-11,13-14,20,28,33H,2,5-6,9,12,15-16H2,(H,29,30)(H,31,32)/t20-,25+/m1/s1
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370n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066676
PNG
((2S,3R)-2-[(R)-8-(2,4-Dichloro-phenyl)-2-hydroxy-o...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)([C@@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15+,18+/m1/s1
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550n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066688
PNG
((2S,3S)-2-[(R)-8-(2,4-Dichloro-phenyl)-2-hydroxy-o...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)([C@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15-,18+/m1/s1
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620n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst rat ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066682
PNG
((S)-2-[(R)-7-(3-Chloro-carbazol-9-yl)-2-hydroxy-he...)
Show SMILES O[C@H](CCCCCn1c2ccccc2c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m1/s1
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710n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066689
PNG
((S)-2-[(R)-8-(5-Chloro-biphenyl-2-yl)-2-hydroxy-oc...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-c1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29ClO6/c25-19-13-12-18(21(14-19)17-8-5-3-6-9-17)10-4-1-2-7-11-20(26)15-24(31,23(29)30)16-22(27)28/h3,5-6,8-9,12-14,20,26,31H,1-2,4,7,10-11,15-16H2,(H,27,28)(H,29,30)/t20-,24+/m1/s1
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750n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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880n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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880n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214375
PNG
(3',6'-dihydroxy-N-[2-(4-methanesulfonamidophenoxy)...)
Show SMILES CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)C(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)cc1
Show InChI InChI=1S/C39H35N3O11S2/c1-54(47,48)40-26-6-3-24(4-7-26)17-18-42(19-20-51-30-12-8-27(9-13-30)41-55(2,49)50)37(45)25-5-14-32-31(21-25)38(46)53-39(32)33-15-10-28(43)22-35(33)52-36-23-29(44)11-16-34(36)39/h3-16,21-23,40-41,43-44H,17-20H2,1-2H3
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980n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214367
PNG
((2-(N-ethylamidomethyl)-6,7,9,10,16,18-hexahydro-1...)
Show SMILES CCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O |w:13.12,23.25,15.15,22.22,c:18,21|
Show InChI InChI=1S/C33H39N3O5S/c1-6-34-29(37)16-19-7-9-25-23(15-19)32(2,3)30-21-18-22-28(41-27(21)11-13-35(25)30)12-14-36-26-10-8-20(42(38,39)40)17-24(26)33(4,5)31(22)36/h7-10,15,17-18,21,27-28,30H,6,11-14,16H2,1-5H3,(H-,34,37,38,39,40)
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Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50214363
PNG
(3',6'-bis(dimethylamino)-N-[2-(4-methanesulfonamid...)
Show SMILES CN(C)c1ccc2c(Oc3cc(ccc3C22OC(=O)c3cc(ccc23)C(=O)N(CCOc2ccc(NS(C)(=O)=O)cc2)CCc2ccc(NS(C)(=O)=O)cc2)N(C)C)c1
Show InChI InChI=1S/C43H45N5O9S2/c1-46(2)32-14-19-37-39(26-32)56-40-27-33(47(3)4)15-20-38(40)43(37)36-18-9-29(25-35(36)42(50)57-43)41(49)48(22-21-28-7-10-30(11-8-28)44-58(5,51)52)23-24-55-34-16-12-31(13-17-34)45-59(6,53)54/h7-20,25-27,44-45H,21-24H2,1-6H3
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Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst rat ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066672
PNG
((S)-2-[(R)-8-(2-Benzyloxy-4-chloro-phenyl)-2-hydro...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1OCc1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31ClO7/c26-20-13-12-19(22(14-20)33-17-18-8-4-3-5-9-18)10-6-1-2-7-11-21(27)15-25(32,24(30)31)16-23(28)29/h3-5,8-9,12-14,21,27,32H,1-2,6-7,10-11,15-17H2,(H,28,29)(H,30,31)/t21-,25+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066684
PNG
((S)-2-[8-(2,4-Dichloro-phenyl)-2-oxo-octyl]-2-hydr...)
Show SMILES OC(=O)C[C@@](O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H22Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t18-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst rat ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066685
PNG
((S)-2-[(R)-7-(5,7-Dichloro-indol-1-yl)-2-hydroxy-h...)
Show SMILES O[C@H](CCCCCn1ccc2cc(Cl)cc(Cl)c12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2NO6/c20-13-8-12-5-7-22(17(12)15(21)9-13)6-3-1-2-4-14(23)10-19(28,18(26)27)11-16(24)25/h5,7-9,14,23,28H,1-4,6,10-11H2,(H,24,25)(H,26,27)/t14-,19+/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066692
PNG
((S)-2-((S)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066687
PNG
((S)-2-[(R)-8-(5-Chloro-4'-fluoro-biphenyl-2-yl)-2-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-c1ccc(F)cc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H28ClFO6/c25-18-10-7-16(21(13-18)17-8-11-19(26)12-9-17)5-3-1-2-4-6-20(27)14-24(32,23(30)31)15-22(28)29/h7-13,20,27,32H,1-6,14-15H2,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066680
PNG
((S)-2-[(R)-8-(5-Chloro-4'-methyl-biphenyl-2-yl)-2-...)
Show SMILES Cc1ccc(cc1)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31ClO6/c1-17-8-10-19(11-9-17)22-14-20(26)13-12-18(22)6-4-2-3-5-7-21(27)15-25(32,24(30)31)16-23(28)29/h8-14,21,27,32H,2-7,15-16H2,1H3,(H,28,29)(H,30,31)/t21-,25+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066697
PNG
((S)-2-[8-(2,4-Dichloro-phenyl)-octyl]-2-hydroxy-su...)
Show SMILES OC(=O)C[C@@](O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H24Cl2O5/c19-14-9-8-13(15(20)11-14)7-5-3-1-2-4-6-10-18(25,17(23)24)12-16(21)22/h8-9,11,25H,1-7,10,12H2,(H,21,22)(H,23,24)/t18-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst ATP-Citrate Lyase (ACL) enzyme in rat


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066686
PNG
((S)-2-[(R)-7-(3-Benzyl-5-chloro-indol-1-yl)-2-hydr...)
Show SMILES O[C@H](CCCCCn1cc(Cc2ccccc2)c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H30ClNO6/c27-20-10-11-23-22(14-20)19(13-18-7-3-1-4-8-18)17-28(23)12-6-2-5-9-21(29)15-26(34,25(32)33)16-24(30)31/h1,3-4,7-8,10-11,14,17,21,29,34H,2,5-6,9,12-13,15-16H2,(H,30,31)(H,32,33)/t21-,26+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066678
PNG
((S)-2-[(R)-7-(6-Chloro-1,2,3,4-tetrahydro-carbazol...)
Show SMILES O[C@H](CCCCCn1c2CCCCc2c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H30ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h9-10,12,16,26,31H,1-8,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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3.08E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


J Med Chem 50: 2931-41 (2007)


Article DOI: 10.1021/jm0700565
BindingDB Entry DOI: 10.7270/Q2736RR2
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066693
PNG
((S)-2-[(R)-8-(5-Chloro-indol-1-yl)-2-hydroxy-octyl...)
Show SMILES O[C@H](CCCCCCn1ccc2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H26ClNO6/c21-15-6-7-17-14(11-15)8-10-22(17)9-4-2-1-3-5-16(23)12-20(28,19(26)27)13-18(24)25/h6-8,10-11,16,23,28H,1-5,9,12-13H2,(H,24,25)(H,26,27)/t16-,20+/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066699
PNG
((S)-2-[(R)-7-(5-Chloro-indol-1-yl)-2-hydroxy-hepty...)
Show SMILES O[C@H](CCCCCn1ccc2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H24ClNO6/c20-14-5-6-16-13(10-14)7-9-21(16)8-3-1-2-4-15(22)11-19(27,18(25)26)12-17(23)24/h5-7,9-10,15,22,27H,1-4,8,11-12H2,(H,23,24)(H,25,26)/t15-,19+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066702
PNG
((S)-2-[(R)-8-(4-Chloro-2-pyrrol-1-yl-phenyl)-2-hyd...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-n1cccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H28ClNO6/c23-17-10-9-16(19(13-17)24-11-5-6-12-24)7-3-1-2-4-8-18(25)14-22(30,21(28)29)15-20(26)27/h5-6,9-13,18,25,30H,1-4,7-8,14-15H2,(H,26,27)(H,28,29)/t18-,22+/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
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