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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'prescott' and Initial = 's'   
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
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM50434850
PNG
(CHEMBL2387397)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O5S/c1-4-6-12-25(5-2)17-33(30,31)22-13-19(15-26-16-23(28)29)21(32-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,26-27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125066
PNG
(CHEMBL165889 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES C[C@@H](N(C)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)c1ccccc1
Show InChI InChI=1S/C29H27F4N3O3/c1-19(21-6-4-3-5-7-21)35(2)27-11-9-23(18-34-27)24(16-20-12-14-36(37)15-13-20)22-8-10-25(38-28(30)31)26(17-22)39-29(32)33/h3-15,17-19,24,28-29H,16H2,1-2H3/t19-,24?/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM50434850
PNG
(CHEMBL2387397)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O5S/c1-4-6-12-25(5-2)17-33(30,31)22-13-19(15-26-16-23(28)29)21(32-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,26-27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM50434849
PNG
(CHEMBL2385105 | US9040518, 6)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(O)(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO6PS/c1-4-6-12-23(5-2)16-32(28,29)21-13-18(15-31(25,26)27)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H2,25,26,27)/t22-,23-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125065
PNG
(CHEMBL165687 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CCN([C@H](C)c1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C30H29F4N3O3/c1-3-37(20(2)22-7-5-4-6-8-22)28-12-10-24(19-35-28)25(17-21-13-15-36(38)16-14-21)23-9-11-26(39-29(31)32)27(18-23)40-30(33)34/h4-16,18-20,25,29-30H,3,17H2,1-2H3/t20-,25?/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125062
PNG
(CHEMBL162485 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CN(c1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C27H23F4N3O3/c1-33(21-5-3-2-4-6-21)25-10-8-20(17-32-25)22(15-18-11-13-34(35)14-12-18)19-7-9-23(36-26(28)29)24(16-19)37-27(30)31/h2-14,16-17,22,26-27H,15H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50125057
PNG
(CHEMBL351187 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CC(C)(Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)c1ccccc1
Show InChI InChI=1S/C29H27F4N3O3/c1-29(2,22-6-4-3-5-7-22)35-26-11-9-21(18-34-26)23(16-19-12-14-36(37)15-13-19)20-8-10-24(38-27(30)31)25(17-20)39-28(32)33/h3-15,17-18,23,27-28H,16H2,1-2H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM50434849
PNG
(CHEMBL2385105 | US9040518, 6)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(O)(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO6PS/c1-4-6-12-23(5-2)16-32(28,29)21-13-18(15-31(25,26)27)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H2,25,26,27)/t22-,23-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM50434846
PNG
(CHEMBL2387399 | US9040518, 35)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H36N2O6S2/c1-4-6-12-25(5-2)18-34(28,29)23-15-20(17-26-13-14-35(30,31)32)22(33-3)16-21(23)24(27-25)19-10-8-7-9-11-19/h7-11,15-16,24,26-27H,4-6,12-14,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50049041
PNG
(5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125063
PNG
(Benzyl-{5-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(1...)
Show SMILES [O-][n+]1ccc(CC(c2ccc(NCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Show InChI InChI=1S/C27H23F4N3O3/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-34(35)13-11-18)21-7-9-25(33-17-21)32-16-19-4-2-1-3-5-19/h1-13,15,17,22,26-27H,14,16H2,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125064
PNG
(Benzyl-{5-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(1...)
Show SMILES CN(Cc1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C28H25F4N3O3/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)23(15-19-11-13-35(36)14-12-19)21-7-9-24(37-27(29)30)25(16-21)38-28(31)32/h2-14,16-17,23,27-28H,15,18H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50288289
PNG
(1-Methanesulfonyl-4-(3-methylene-2-phenyl-cyclobut...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=C)C1)c1ccccc1 |t:11|
Show InChI InChI=1S/C18H16O2S/c1-13-12-17(18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)21(2,19)20/h3-11H,1,12H2,2H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50119355
PNG
(2-{4-[1-(3,4-Bis-difluoromethoxy-phenyl)-2-(3-meth...)
Show SMILES Cc1c[n+]([O-])ccc1CC(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125074
PNG
(CHEMBL444865 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CN(Cc1ccc2ccccc2c1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C32H27F4N3O3/c1-38(20-22-6-7-23-4-2-3-5-24(23)16-22)30-11-9-26(19-37-30)27(17-21-12-14-39(40)15-13-21)25-8-10-28(41-31(33)34)29(18-25)42-32(35)36/h2-16,18-19,27,31-32H,17,20H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125057
PNG
(CHEMBL351187 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CC(C)(Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)c1ccccc1
Show InChI InChI=1S/C29H27F4N3O3/c1-29(2,22-6-4-3-5-7-22)35-26-11-9-21(18-34-26)23(16-19-12-14-36(37)15-13-19)20-8-10-24(38-27(30)31)25(17-20)39-28(32)33/h3-15,17-18,23,27-28H,16H2,1-2H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125072
PNG
(CHEMBL166299 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES C[C@@H](Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)c1ccccc1
Show InChI InChI=1S/C28H25F4N3O3/c1-18(20-5-3-2-4-6-20)34-26-10-8-22(17-33-26)23(15-19-11-13-35(36)14-12-19)21-7-9-24(37-27(29)30)25(16-21)38-28(31)32/h2-14,16-18,23,27-28H,15H2,1H3,(H,33,34)/t18-,23?/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM47370
PNG
(BDBM50434858 | US9040518, 26)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(O)=O)CC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/s2
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434847
PNG
(CHEMBL2387421 | US9040518, 3)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O7S2/c1-4-6-12-25(5-2)17-35(29,30)22-16-19(24(28)26-13-14-36(31,32)33)21(34-3)15-20(22)23(27-25)18-10-8-7-9-11-18/h7-11,15-16,23,27H,4-6,12-14,17H2,1-3H3,(H,26,28)(H,31,32,33)/t23-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434848
PNG
(CHEMBL2387520)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C26H35NO5S/c1-4-6-15-26(5-2)18-33(30,31)23-16-20(13-10-14-24(28)29)22(32-3)17-21(23)25(27-26)19-11-8-7-9-12-19/h7-9,11-12,16-17,25,27H,4-6,10,13-15,18H2,1-3H3,(H,28,29)/t25-,26-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM47370
PNG
(BDBM50434858 | US9040518, 26)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(O)=O)CC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/s2
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50288292
PNG
(1-(4,4-Dimethyl-3-methylene-2-phenyl-cyclobut-1-en...)
Show SMILES CC1(C)C(=C)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:5|
Show InChI InChI=1S/C20H20O2S/c1-14-18(15-8-6-5-7-9-15)19(20(14,2)3)16-10-12-17(13-11-16)23(4,21)22/h5-13H,1H2,2-4H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125076
PNG
(Benzyl-{5-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(1...)
Show SMILES CCN(Cc1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C29H27F4N3O3/c1-2-35(19-21-6-4-3-5-7-21)27-11-9-23(18-34-27)24(16-20-12-14-36(37)15-13-20)22-8-10-25(38-28(30)31)26(17-22)39-29(32)33/h3-15,17-18,24,28-29H,2,16,19H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM50434846
PNG
(CHEMBL2387399 | US9040518, 35)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H36N2O6S2/c1-4-6-12-25(5-2)18-34(28,29)23-15-20(17-26-13-14-35(30,31)32)22(33-3)16-21(23)24(27-25)19-10-8-7-9-11-19/h7-11,15-16,24,26-27H,4-6,12-14,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125073
PNG
(CHEMBL164199 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES Cc1ccc(CCNc2ccc(cn2)C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Show InChI InChI=1S/C29H27F4N3O3/c1-19-2-4-20(5-3-19)10-13-34-27-9-7-23(18-35-27)24(16-21-11-14-36(37)15-12-21)22-6-8-25(38-28(30)31)26(17-22)39-29(32)33/h2-9,11-12,14-15,17-18,24,28-29H,10,13,16H2,1H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50288291
PNG
(3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl...)
Show SMILES CC1(C)C(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:5|
Show InChI InChI=1S/C19H18O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12H,1-3H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM50134411
PNG
((7R,9R)-7-Butyl-7-ethyl-2,3-dimethoxy-9-phenyl-6,7...)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](N1)c1ccccc1
Show InChI InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434850
PNG
(CHEMBL2387397)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O5S/c1-4-6-12-25(5-2)17-33(30,31)22-13-19(15-26-16-23(28)29)21(32-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,26-27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434868
PNG
(CHEMBL2387521)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C23H31NO6S2/c1-4-6-12-23(5-2)16-31(25,26)21-13-18(15-32(27,28)29)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H,27,28,29)/t22-,23-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434867
PNG
(CHEMBL2387522 | US9040518, 20)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H35NO6S2/c1-4-6-14-25(5-2)18-33(27,28)23-16-20(13-10-15-34(29,30)31)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H,29,30,31)/t24-,25-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434869
PNG
(CHEMBL2387527)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C24H33NO7S2/c1-4-6-12-24(5-2)17-33(26,27)22-16-21(32-13-14-34(28,29)30)20(31-3)15-19(22)23(25-24)18-10-8-7-9-11-18/h7-11,15-16,23,25H,4-6,12-14,17H2,1-3H3,(H,28,29,30)/t23-,24-/m1/s1
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GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113425
PNG
(2-{4-[1-(3,4-Bis-difluoromethoxy-phenyl)-2-(1-oxy-...)
Show SMILES OC(c1ccc(cc1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H17F10NO4/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34/h1-10,12,17,20-21,36H,11H2
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50288287
PNG
(2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-4...)
Show SMILES CC1(C)C(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1 |c:5|
Show InChI InChI=1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125067
PNG
(CHEMBL351007 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CN(CCc1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C29H27F4N3O3/c1-35(14-11-20-5-3-2-4-6-20)27-10-8-23(19-34-27)24(17-21-12-15-36(37)16-13-21)22-7-9-25(38-28(30)31)26(18-22)39-29(32)33/h2-10,12-13,15-16,18-19,24,28-29H,11,14,17H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434866
PNG
(CHEMBL2387510 | US9040518, 63)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H32N2O6S/c1-4-6-12-25(5-2)16-34(31,32)21-13-18(15-26-23(28)24(29)30)20(33-3)14-19(21)22(27-25)17-10-8-7-9-11-17/h7-11,13-14,22,27H,4-6,12,15-16H2,1-3H3,(H,26,28)(H,29,30)/t22-,25-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125070
PNG
(CHEMBL423252 | N-{5-[1-(3,4-Bis-difluoromethoxy-ph...)
Show SMILES [O-][n+]1ccc(CC(c2ccc(NC(=O)Cc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Show InChI InChI=1S/C28H23F4N3O4/c29-27(30)38-23-8-6-20(16-24(23)39-28(31)32)22(14-19-10-12-35(37)13-11-19)21-7-9-25(33-17-21)34-26(36)15-18-4-2-1-3-5-18/h1-13,16-17,22,27-28H,14-15H2,(H,33,34,36)
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n/an/a 7.80n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125060
PNG
(1-{5-[1-(3,4-Bis-difluoromethoxy-phenyl)-2-(1-oxy-...)
Show SMILES CCNC(=O)Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C23H22F4N4O4/c1-2-28-23(32)30-20-6-4-16(13-29-20)17(11-14-7-9-31(33)10-8-14)15-3-5-18(34-21(24)25)19(12-15)35-22(26)27/h3-10,12-13,17,21-22H,2,11H2,1H3,(H2,28,29,30,32)
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n/an/a 8.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434865
PNG
(CHEMBL2387511 | US9040518, 37)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O7S2/c1-4-6-12-25(5-2)17-35(29,30)22-13-19(15-26-23(28)16-36(31,32)33)21(34-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,27H,4-6,12,15-17H2,1-3H3,(H,26,28)(H,31,32,33)/t24-,25-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125068
PNG
(Benzyl-{5-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(1...)
Show SMILES CC(C)N(Cc1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C30H29F4N3O3/c1-20(2)37(19-22-6-4-3-5-7-22)28-11-9-24(18-35-28)25(16-21-12-14-36(38)15-13-21)23-8-10-26(39-29(31)32)27(17-23)40-30(33)34/h3-15,17-18,20,25,29-30H,16,19H2,1-2H3
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n/an/a 9.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434864
PNG
(CHEMBL2387420 | US9040518, 2)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C24H32N2O7S2/c1-4-6-12-24(5-2)15-34(28,29)21-14-18(23(27)25-16-35(30,31)32)20(33-3)13-19(21)22(26-24)17-10-8-7-9-11-17/h7-11,13-14,22,26H,4-6,12,15-16H2,1-3H3,(H,25,27)(H,30,31,32)/t22-,24-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50288294
PNG
(3-(4-Methanesulfonyl-phenyl)-2-phenyl-spiro[3.4]oc...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)C11CCCC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C21H20O3S/c1-25(23,24)17-11-9-16(10-12-17)19-18(15-7-3-2-4-8-15)20(22)21(19)13-5-6-14-21/h2-4,7-12H,5-6,13-14H2,1H3
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 2677-2682 (1996)


Article DOI: 10.1016/S0960-894X(96)00501-X
BindingDB Entry DOI: 10.7270/Q2RB74M8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125059
PNG
(CHEMBL163311 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CC(C)Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C23H23F4N3O3/c1-14(2)29-21-6-4-17(13-28-21)18(11-15-7-9-30(31)10-8-15)16-3-5-19(32-22(24)25)20(12-16)33-23(26)27/h3-10,12-14,18,22-23H,11H2,1-2H3,(H,28,29)
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n/an/a 12n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434863
PNG
(CHEMBL2387526)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C26H35NO6S/c1-4-6-14-26(5-2)18-34(30,31)23-17-22(33-15-10-13-24(28)29)21(32-3)16-20(23)25(27-26)19-11-8-7-9-12-19/h7-9,11-12,16-17,25,27H,4-6,10,13-15,18H2,1-3H3,(H,28,29)/t25-,26-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125058
PNG
(CHEMBL162870 | N-{5-[1-(3,4-Bis-difluoromethoxy-ph...)
Show SMILES [O-][n+]1ccc(CC(c2ccc(NS(=O)(=O)c3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Show InChI InChI=1S/C26H21F4N3O5S/c27-25(28)37-22-8-6-18(15-23(22)38-26(29)30)21(14-17-10-12-33(34)13-11-17)19-7-9-24(31-16-19)32-39(35,36)20-4-2-1-3-5-20/h1-13,15-16,21,25-26H,14H2,(H,31,32)
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434862
PNG
(CHEMBL2387519)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H33NO5S/c1-4-6-14-25(5-2)17-32(29,30)22-15-19(12-13-23(27)28)21(31-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26H,4-6,12-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50125071
PNG
(Benzyl-{5-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(1...)
Show SMILES CC(C)(C)N(Cc1ccccc1)c1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Show InChI InChI=1S/C31H31F4N3O3/c1-31(2,3)38(20-22-7-5-4-6-8-22)28-12-10-24(19-36-28)25(17-21-13-15-37(39)16-14-21)23-9-11-26(40-29(32)33)27(18-23)41-30(34)35/h4-16,18-19,25,29-30H,17,20H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in...


Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM50134411
PNG
((7R,9R)-7-Butyl-7-ethyl-2,3-dimethoxy-9-phenyl-6,7...)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](N1)c1ccccc1
Show InChI InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50125057
PNG
(CHEMBL351187 | {5-[1-(3,4-Bis-difluoromethoxy-phen...)
Show SMILES CC(C)(Nc1ccc(cn1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)c1ccccc1
Show InChI InChI=1S/C29H27F4N3O3/c1-29(2,22-6-4-3-5-7-22)35-26-11-9-21(18-34-26)23(16-19-12-14-36(37)15-13-19)20-8-10-24(38-27(30)31)25(17-20)39-28(32)33/h3-15,17-18,23,27-28H,16H2,1-2H3,(H,34,35)
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n/an/a 23n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PG1R3G
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434849
PNG
(CHEMBL2385105 | US9040518, 6)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(O)(O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO6PS/c1-4-6-12-23(5-2)16-32(28,29)21-13-18(15-31(25,26)27)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H2,25,26,27)/t22-,23-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
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