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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'iannone' and Initial = 'ma'   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002865
PNG
(CHEMBL230730)
Show SMILES COc1ccc(cc1)C(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C42H39N3O5/c1-29-38(45-42(50-29)33-13-7-4-8-14-33)25-26-49-36-21-17-30(18-22-36)27-34(28-43-41(47)32-19-23-35(48-2)24-20-32)44-39-16-10-9-15-37(39)40(46)31-11-5-3-6-12-31/h3-24,34,44H,25-28H2,1-2H3,(H,43,47)/t34-/m0/s1
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48n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002864
PNG
(CHEMBL398183)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCCNC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C40H42N4O4/c1-28-36(44-40(48-28)31-13-6-3-7-14-31)22-24-47-34-20-18-29(19-21-34)25-33(27-42-39(46)32-15-10-23-41-26-32)43-37-17-9-8-16-35(37)38(45)30-11-4-2-5-12-30/h2-9,11-14,16-21,32-33,41,43H,10,15,22-27H2,1H3,(H,42,46)/t32?,33-/m0/s1
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51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423009
PNG
(CHEMBL230731)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C38H37N3O4/c1-26-34(41-38(45-26)30-12-6-3-7-13-30)22-23-44-32-20-16-27(17-21-32)24-31(25-39-37(43)29-18-19-29)40-35-15-9-8-14-33(35)36(42)28-10-4-2-5-11-28/h2-17,20-21,29,31,40H,18-19,22-25H2,1H3,(H,39,43)/t31-/m0/s1
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55n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002863
PNG
(CHEMBL230732)
Show SMILES CCCCCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C41H45N3O4/c1-3-4-5-12-21-39(45)42-29-34(43-38-20-14-13-19-36(38)40(46)32-15-8-6-9-16-32)28-31-22-24-35(25-23-31)47-27-26-37-30(2)48-41(44-37)33-17-10-7-11-18-33/h6-11,13-20,22-25,34,43H,3-5,12,21,26-29H2,1-2H3,(H,42,45)/t34-/m0/s1
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62n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423013
PNG
(CHEMBL395527)
Show SMILES CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C38H39N3O4/c1-3-12-36(42)39-26-31(40-35-18-11-10-17-33(35)37(43)29-13-6-4-7-14-29)25-28-19-21-32(22-20-28)44-24-23-34-27(2)45-38(41-34)30-15-8-5-9-16-30/h4-11,13-22,31,40H,3,12,23-26H2,1-2H3,(H,39,42)/t31-/m0/s1
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87n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002862
PNG
(CHEMBL396220)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CNC(=O)c2cccc(CO)c2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C44H42N4O6/c1-30-39(48-44(54-30)34-14-6-3-7-15-34)23-24-53-37-21-19-31(20-22-37)26-36(27-45-41(50)28-46-43(52)35-16-10-11-32(25-35)29-49)47-40-18-9-8-17-38(40)42(51)33-12-4-2-5-13-33/h2-22,25,36,47,49H,23-24,26-29H2,1H3,(H,45,50)(H,46,52)/t36-/m0/s1
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423011
PNG
(CHEMBL267996)
Show SMILES CN(C)CCOc1cccc(c1)C(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C45H46N4O5/c1-32-41(48-45(54-32)35-15-8-5-9-16-35)25-27-52-38-23-21-33(22-24-38)29-37(31-46-44(51)36-17-12-18-39(30-36)53-28-26-49(2)3)47-42-20-11-10-19-40(42)43(50)34-13-6-4-7-14-34/h4-24,30,37,47H,25-29,31H2,1-3H3,(H,46,51)/t37-/m0/s1
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002860
PNG
(CHEMBL231656)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CO)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C36H35N3O5/c1-25-32(39-36(44-25)28-12-6-3-7-13-28)20-21-43-30-18-16-26(17-19-30)22-29(23-37-34(41)24-40)38-33-15-9-8-14-31(33)35(42)27-10-4-2-5-11-27/h2-19,29,38,40H,20-24H2,1H3,(H,37,41)/t29-/m0/s1
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112n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002868
PNG
(CHEMBL230523)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccccc2C(O)=O)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C42H37N3O6/c1-28-37(45-41(51-28)31-14-6-3-7-15-31)24-25-50-33-22-20-29(21-23-33)26-32(27-43-40(47)34-16-8-9-17-35(34)42(48)49)44-38-19-11-10-18-36(38)39(46)30-12-4-2-5-13-30/h2-23,32,44H,24-27H2,1H3,(H,43,47)(H,48,49)/t32-/m0/s1
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115n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423010
PNG
(CHEMBL230259)
Show SMILES CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)/t30-/m0/s1
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138n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002858
PNG
(CHEMBL230524)
Show SMILES CC(CC(C)C(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C41H43N3O6/c1-27(24-28(2)41(47)48)39(46)42-26-33(43-37-17-11-10-16-35(37)38(45)31-12-6-4-7-13-31)25-30-18-20-34(21-19-30)49-23-22-36-29(3)50-40(44-36)32-14-8-5-9-15-32/h4-21,27-28,33,43H,22-26H2,1-3H3,(H,42,46)(H,47,48)/t27?,28?,33-/m0/s1
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145n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002859
PNG
(CHEMBL396480)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccc(CO)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C42H39N3O5/c1-29-38(45-42(50-29)34-12-6-3-7-13-34)24-25-49-36-22-18-30(19-23-36)26-35(27-43-41(48)33-20-16-31(28-46)17-21-33)44-39-15-9-8-14-37(39)40(47)32-10-4-2-5-11-32/h2-23,35,44,46H,24-28H2,1H3,(H,43,48)/t35-/m0/s1
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158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002866
PNG
(CHEMBL266741)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNc2ccccn2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C39H36N4O3/c1-28-35(43-39(46-28)31-14-6-3-7-15-31)23-25-45-33-21-19-29(20-22-33)26-32(27-41-37-18-10-11-24-40-37)42-36-17-9-8-16-34(36)38(44)30-12-4-2-5-13-30/h2-22,24,32,42H,23,25-27H2,1H3,(H,40,41)/t32-/m0/s1
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166n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002867
PNG
(CHEMBL396481)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CNC(=O)c2ccc(O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C43H40N4O6/c1-29-38(47-43(53-29)33-12-6-3-7-13-33)24-25-52-36-22-16-30(17-23-36)26-34(27-44-40(49)28-45-42(51)32-18-20-35(48)21-19-32)46-39-15-9-8-14-37(39)41(50)31-10-4-2-5-11-31/h2-23,34,46,48H,24-28H2,1H3,(H,44,49)(H,45,51)/t34-/m0/s1
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174n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423012
PNG
(CHEMBL266742)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C42H40N4O5/c1-29-38(46-42(51-29)32-13-6-3-7-14-32)23-24-49-35-21-19-30(20-22-35)25-34(27-44-40(47)28-50-36-16-10-15-33(43)26-36)45-39-18-9-8-17-37(39)41(48)31-11-4-2-5-12-31/h2-22,26,34,45H,23-25,27-28,43H2,1H3,(H,44,47)/t34-/m0/s1
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191n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002869
PNG
(CHEMBL230522)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(CN)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 |wU:14.28,(-1.42,-12.31,;-2.65,-13.24,;-4.13,-12.79,;-5.02,-14.06,;-4.08,-15.28,;-2.62,-14.78,;-1.29,-15.55,;.04,-14.78,;1.37,-15.55,;2.71,-14.78,;4.04,-15.56,;5.37,-14.79,;5.38,-13.25,;6.71,-12.48,;8.04,-13.25,;9.38,-12.48,;10.71,-13.25,;12.05,-12.48,;12.05,-10.94,;13.38,-13.25,;13.37,-14.78,;14.7,-15.56,;16.04,-14.79,;17.37,-15.57,;17.36,-17.11,;16.05,-13.25,;14.71,-12.48,;8.05,-14.79,;9.38,-15.56,;10.71,-14.78,;12.04,-15.55,;12.04,-17.1,;10.71,-17.87,;9.38,-17.1,;8.05,-17.87,;6.71,-17.1,;8.04,-19.41,;6.71,-20.17,;6.7,-21.71,;8.04,-22.48,;9.38,-21.7,;9.37,-20.17,;4.04,-12.47,;2.71,-13.25,;-6.56,-14.08,;-7.34,-12.77,;-8.88,-12.79,;-9.64,-14.13,;-8.85,-15.46,;-7.3,-15.43,)|
Show InChI InChI=1S/C42H46N4O4/c1-29-38(46-42(50-29)34-12-6-3-7-13-34)24-25-49-36-22-18-30(19-23-36)26-35(28-44-41(48)33-20-16-31(27-43)17-21-33)45-39-15-9-8-14-37(39)40(47)32-10-4-2-5-11-32/h2-15,18-19,22-23,31,33,35,45H,16-17,20-21,24-28,43H2,1H3,(H,44,48)/t31?,33?,35-/m0/s1
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195n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423008
PNG
(CHEMBL230804)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(O)=O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C47H47N3O6S/c1-32-41(50-45(56-32)36-14-8-5-9-15-36)28-29-55-38-23-18-34(19-24-38)30-37(49-42-17-11-10-16-40(42)44(52)35-12-6-4-7-13-35)31-48-43(51)27-22-33-20-25-39(26-21-33)57-47(2,3)46(53)54/h4-21,23-26,37,49H,22,27-31H2,1-3H3,(H,48,51)(H,53,54)/t37-/m0/s1
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002870
PNG
(CHEMBL266985)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CCC(O)=O)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C38H37N3O6/c1-26-33(41-38(47-26)29-12-6-3-7-13-29)22-23-46-31-18-16-27(17-19-31)24-30(25-39-35(42)20-21-36(43)44)40-34-15-9-8-14-32(34)37(45)28-10-4-2-5-11-28/h2-19,30,40H,20-25H2,1H3,(H,39,42)(H,43,44)/t30-/m0/s1
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269n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002871
PNG
(CHEMBL396987)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(O)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 |wU:14.27,(2.33,-4.31,;1.09,-5.24,;-.38,-4.78,;-1.27,-6.05,;-.34,-7.28,;1.12,-6.78,;2.44,-7.56,;3.79,-6.81,;5.11,-7.6,;6.45,-6.84,;7.77,-7.63,;9.12,-6.88,;9.14,-5.34,;10.48,-4.58,;11.8,-5.37,;13.15,-4.61,;14.47,-5.4,;15.81,-4.64,;15.83,-3.1,;17.14,-5.43,;17.11,-6.96,;18.43,-7.75,;19.78,-7,;21.1,-7.79,;19.8,-5.46,;18.47,-4.66,;11.79,-6.91,;13.11,-7.69,;14.45,-6.93,;15.77,-7.71,;15.76,-9.26,;14.42,-10.01,;13.09,-9.23,;11.75,-9.98,;10.42,-9.2,;11.73,-11.52,;10.39,-12.27,;10.37,-13.81,;11.69,-14.6,;13.04,-13.84,;13.05,-12.3,;7.8,-4.55,;6.47,-5.31,;-2.81,-6.07,;-3.6,-4.75,;-5.14,-4.77,;-5.89,-6.12,;-5.11,-7.44,;-3.56,-7.42,)|
Show InChI InChI=1S/C41H43N3O5/c1-28-37(44-41(49-28)32-12-6-3-7-13-32)24-25-48-35-22-16-29(17-23-35)26-33(27-42-40(47)31-18-20-34(45)21-19-31)43-38-15-9-8-14-36(38)39(46)30-10-4-2-5-11-30/h2-17,22-23,31,33-34,43,45H,18-21,24-27H2,1H3,(H,42,47)/t31?,33-,34?/m0/s1
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309n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50423007
PNG
(CHEMBL398185)
Show SMILES CC(CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C39H39N3O6/c1-26(39(45)46)23-36(43)40-25-31(41-35-16-10-9-15-33(35)37(44)29-11-5-3-6-12-29)24-28-17-19-32(20-18-28)47-22-21-34-27(2)48-38(42-34)30-13-7-4-8-14-30/h3-20,26,31,41H,21-25H2,1-2H3,(H,40,43)(H,45,46)/t26?,31-/m0/s1
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912n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252816
PNG
(2-(4-{Butyl[3-(2-hydroxyethoxy)benzyl]amino}phenyl...)
Show SMILES CCCCN(Cc1cccc(CCO)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H25F6NO2/c1-2-3-12-29(15-17-6-4-5-16(14-17)11-13-30)19-9-7-18(8-10-19)20(31,21(23,24)25)22(26,27)28/h4-10,14,30-31H,2-3,11-13,15H2,1H3
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252939
PNG
(2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]met...)
Show SMILES CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252850
PNG
(2-{4-[Butyl(pyridin-4-ylmethyl)amino]phenyl}-1,1,1...)
Show SMILES CCCCN(Cc1ccncc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H20F6N2O/c1-2-3-12-27(13-14-8-10-26-11-9-14)16-6-4-15(5-7-16)17(28,18(20,21)22)19(23,24)25/h4-11,28H,2-3,12-13H2,1H3
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252967
PNG
(2-{4-[Butyl(3,5-dichloro-4-methoxybenzyl)amino]phe...)
Show SMILES CCCCN(Cc1cc(Cl)c(OC)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21Cl2F6NO2/c1-3-4-9-30(12-13-10-16(22)18(32-2)17(23)11-13)15-7-5-14(6-8-15)19(31,20(24,25)26)21(27,28)29/h5-8,10-11,31H,3-4,9,12H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252852
PNG
(3-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cccc(O)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO2/c1-2-3-11-27(13-14-5-4-6-17(28)12-14)16-9-7-15(8-10-16)18(29,19(21,22)23)20(24,25)26/h4-10,12,28-29H,2-3,11,13H2,1H3
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252940
PNG
(4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F6NO2/c1-2-3-8-29(11-12-9-15(21)17(30)16(22)10-12)14-6-4-13(5-7-14)18(31,19(23,24)25)20(26,27)28/h4-7,9-10,30-31H,2-3,8,11H2,1H3
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252941
PNG
(2-{4-[Butyl(3,5-dichlorobenzyl)amino]phenyl}-1,1,1...)
Show SMILES CCCCN(Cc1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F6NO/c1-2-3-8-29(12-13-9-15(21)11-16(22)10-13)17-6-4-14(5-7-17)18(30,19(23,24)25)20(26,27)28/h4-7,9-11,30H,2-3,8,12H2,1H3
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252817
PNG
(2-{4-[Butyl(pyridin-2-ylmethyl)amino]phenyl}-1,1,1...)
Show SMILES CCCCN(Cc1ccccn1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H20F6N2O/c1-2-3-12-27(13-15-6-4-5-11-26-15)16-9-7-14(8-10-16)17(28,18(20,21)22)19(23,24)25/h4-11,28H,2-3,12-13H2,1H3
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252851
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1ccccc1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO2/c1-2-3-12-27(13-14-6-4-5-7-17(14)28)16-10-8-15(9-11-16)18(29,19(21,22)23)20(24,25)26/h4-11,28-29H,2-3,12-13H2,1H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252815
PNG
(2-{4-[Benzyl(butyl)amino]phenyl}-1,1,1,3,3,3-hexaf...)
Show SMILES CCCCN(Cc1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO/c1-2-3-13-27(14-15-7-5-4-6-8-15)17-11-9-16(10-12-17)18(28,19(21,22)23)20(24,25)26/h4-12,28H,2-3,13-14H2,1H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252938
PNG
(4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(Cl)c(O)c(OC)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H22ClF6NO3/c1-3-4-9-29(12-13-10-16(22)18(30)17(11-13)32-2)15-7-5-14(6-8-15)19(31,20(23,24)25)21(26,27)28/h5-8,10-11,30-31H,3-4,9,12H2,1-2H3
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n/an/a 45n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252908
PNG
(4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1ccc(O)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H20ClF6NO2/c1-2-3-10-28(12-13-4-9-17(29)16(21)11-13)15-7-5-14(6-8-15)18(30,19(22,23)24)20(25,26)27/h4-9,11,29-30H,2-3,10,12H2,1H3
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 75n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252850
PNG
(2-{4-[Butyl(pyridin-4-ylmethyl)amino]phenyl}-1,1,1...)
Show SMILES CCCCN(Cc1ccncc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H20F6N2O/c1-2-3-12-27(13-14-8-10-26-11-9-14)16-6-4-15(5-7-16)17(28,18(20,21)22)19(23,24)25/h4-11,28H,2-3,12-13H2,1H3
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n/an/a 90n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252816
PNG
(2-(4-{Butyl[3-(2-hydroxyethoxy)benzyl]amino}phenyl...)
Show SMILES CCCCN(Cc1cccc(CCO)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H25F6NO2/c1-2-3-12-29(15-17-6-4-5-16(14-17)11-13-30)19-9-7-18(8-10-19)20(31,21(23,24)25)22(26,27)28/h4-10,14,30-31H,2-3,11-13,15H2,1H3
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252907
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(Cl)ccc1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H20ClF6NO2/c1-2-3-10-28(12-13-11-15(21)6-9-17(13)29)16-7-4-14(5-8-16)18(30,19(22,23)24)20(25,26)27/h4-9,11,29-30H,2-3,10,12H2,1H3
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252854
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cccc(F)c1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H20F7NO2/c1-2-3-11-28(12-13-5-4-6-16(21)17(13)29)15-9-7-14(8-10-15)18(30,19(22,23)24)20(25,26)27/h4-10,29-30H,2-3,11-12H2,1H3
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252817
PNG
(2-{4-[Butyl(pyridin-2-ylmethyl)amino]phenyl}-1,1,1...)
Show SMILES CCCCN(Cc1ccccn1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H20F6N2O/c1-2-3-12-27(13-15-6-4-5-11-26-15)16-9-7-14(8-10-16)17(28,18(20,21)22)19(23,24)25/h4-11,28H,2-3,12-13H2,1H3
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252852
PNG
(3-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cccc(O)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO2/c1-2-3-11-27(13-14-5-4-6-17(28)12-14)16-9-7-15(8-10-16)18(29,19(21,22)23)20(24,25)26/h4-10,12,28-29H,2-3,11,13H2,1H3
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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252939
PNG
(2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]met...)
Show SMILES CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3
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n/an/a 165n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252905
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(OC(F)(F)F)ccc1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F9NO3/c1-2-3-10-31(12-13-11-16(8-9-17(13)32)34-21(28,29)30)15-6-4-14(5-7-15)18(33,19(22,23)24)20(25,26)27/h4-9,11,32-33H,2-3,10,12H2,1H3
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n/an/a 165n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252967
PNG
(2-{4-[Butyl(3,5-dichloro-4-methoxybenzyl)amino]phe...)
Show SMILES CCCCN(Cc1cc(Cl)c(OC)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21Cl2F6NO2/c1-3-4-9-30(12-13-10-16(22)18(32-2)17(23)11-13)15-7-5-14(6-8-15)19(31,20(24,25)26)21(27,28)29/h5-8,10-11,31H,3-4,9,12H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252815
PNG
(2-{4-[Benzyl(butyl)amino]phenyl}-1,1,1,3,3,3-hexaf...)
Show SMILES CCCCN(Cc1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO/c1-2-3-13-27(14-15-7-5-4-6-8-15)17-11-9-16(10-12-17)18(28,19(21,22)23)20(24,25)26/h4-12,28H,2-3,13-14H2,1H3
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n/an/a 170n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252814
PNG
(1,1,1,3,3,3-Hexafluoro-2-{4-[methyl(phenylmethyl)a...)
Show SMILES CN(Cc1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F6NO/c1-24(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(25,16(18,19)20)17(21,22)23/h2-10,25H,11H2,1H3
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252690
PNG
(2-(4-(dibenzylamino)phenyl)-1,1,1,3,3,3-hexafluoro...)
Show SMILES OC(c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H19F6NO/c24-22(25,26)21(31,23(27,28)29)19-11-13-20(14-12-19)30(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,31H,15-16H2
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n/an/a 175n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252851
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1ccccc1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H21F6NO2/c1-2-3-12-27(13-14-6-4-5-7-17(14)28)16-10-8-15(9-11-16)18(29,19(21,22)23)20(24,25)26/h4-11,28-29H,2-3,12-13H2,1H3
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n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252940
PNG
(4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F6NO2/c1-2-3-8-29(11-12-9-15(21)17(30)16(22)10-12)14-6-4-13(5-7-14)18(31,19(23,24)25)20(26,27)28/h4-7,9-10,30-31H,2-3,8,11H2,1H3
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50252905
PNG
(2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(OC(F)(F)F)ccc1O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F9NO3/c1-2-3-10-31(12-13-11-16(8-9-17(13)32)34-21(28,29)30)15-6-4-14(5-7-15)18(33,19(22,23)24)20(25,26)27/h4-9,11,32-33H,2-3,10,12H2,1H3
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain


J Med Chem 51: 5758-65 (2008)


Article DOI: 10.1021/jm800612u
BindingDB Entry DOI: 10.7270/Q28052FN
More data for this
Ligand-Target Pair
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