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Compile Data Set for Download or QSAR

Found 537 hits with Last Name = 'blum' and Initial = 'd'   
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))
BDBM50277469
PNG
(2-(S)-2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-...)
Show SMILES CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192109
PNG
(2-(4-(benzyl(2,2,2-trifluoroethyl)amino)-3-chlorop...)
Show SMILES OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336375
PNG
((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277821
PNG
(2-(hexyloxy)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCCCCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C29H33NO5S/c1-3-4-5-9-16-33-26(29(31)32)19-22-12-13-25(23-15-18-36-27(22)23)34-17-14-24-20(2)35-28(30-24)21-10-7-6-8-11-21/h6-8,10-13,15,18,26H,3-5,9,14,16-17,19H2,1-2H3,(H,31,32)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277900
PNG
((S)-3-(4-(2-(2-(4-isopropylphenyl)-5-methyloxazol-...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(C)C)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C27H29NO5S/c1-16(2)18-5-7-19(8-6-18)26-28-22(17(3)33-26)11-13-32-23-10-9-20(15-24(31-4)27(29)30)25-21(23)12-14-34-25/h5-10,12,14,16,24H,11,13,15H2,1-4H3,(H,29,30)/t24-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192137
PNG
(2-(3-chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277974
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(5-methyl-2-phe...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC2CC2)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C27H27NO5S/c1-17-22(28-26(33-17)19-5-3-2-4-6-19)11-13-31-23-10-9-20(25-21(23)12-14-34-25)15-24(27(29)30)32-16-18-7-8-18/h2-6,9-10,12,14,18,24H,7-8,11,13,15-16H2,1H3,(H,29,30)/t24-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192148
PNG
(2-(3-chloro-4-(ethyl(thiazol-4-ylmethyl)amino)phen...)
Show SMILES CCN(Cc1cscn1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13ClF6N2OS/c1-2-24(6-10-7-26-8-23-10)12-4-3-9(5-11(12)16)13(25,14(17,18)19)15(20,21)22/h3-5,7-8,25H,2,6H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277933
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES CCCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO5S/c1-3-13-30-23(26(28)29)16-19-9-10-22(20-12-15-33-24(19)20)31-14-11-21-17(2)32-25(27-21)18-7-5-4-6-8-18/h4-10,12,15,23H,3,11,13-14,16H2,1-2H3,(H,28,29)/t23-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277820
PNG
(2-isobutoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)...)
Show SMILES CC(C)COC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C27H29NO5S/c1-17(2)16-32-24(27(29)30)15-20-9-10-23(21-12-14-34-25(20)21)31-13-11-22-18(3)33-26(28-22)19-7-5-4-6-8-19/h4-10,12,14,17,24H,11,13,15-16H2,1-3H3,(H,29,30)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277931
PNG
((S)-3-(4-(2-(2-(3,5-dimethoxyphenyl)-5-methyloxazo...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cc(OC)cc(OC)c2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO7S/c1-15-21(27-25(34-15)17-11-18(30-2)14-19(12-17)31-3)7-9-33-22-6-5-16(13-23(32-4)26(28)29)24-20(22)8-10-35-24/h5-6,8,10-12,14,23H,7,9,13H2,1-4H3,(H,28,29)/t23-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277934
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3NO5S/c1-15-19(29-23(34-15)16-5-3-2-4-6-16)9-11-32-20-8-7-17(22-18(20)10-12-35-22)13-21(24(30)31)33-14-25(26,27)28/h2-8,10,12,21H,9,11,13-14H2,1H3,(H,30,31)/t21-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277975
PNG
((S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C31H29NO5S/c1-3-35-28(31(33)34)19-24-13-14-27(25-16-18-38-29(24)25)36-17-15-26-20(2)37-30(32-26)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-14,16,18,28H,3,15,17,19H2,1-2H3,(H,33,34)/t28-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192134
PNG
(2-(4-(benzyl(ethyl)amino)-3-chlorophenyl)-1,1,1,3,...)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192136
PNG
(2-(4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H19F9N2O2/c1-3-34(17-9-7-15(8-10-17)20(35,22(27,28)29)23(30,31)32)12-18-13(2)36-19(33-18)14-5-4-6-16(11-14)21(24,25)26/h4-11,35H,3,12H2,1-2H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192144
PNG
(2-(3-chloro-4-(ethyl(phenethyl)amino)phenyl)-1,1,1...)
Show SMILES CCN(CCc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192134
PNG
(2-(4-(benzyl(ethyl)amino)-3-chlorophenyl)-1,1,1,3,...)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192109
PNG
(2-(4-(benzyl(2,2,2-trifluoroethyl)amino)-3-chlorop...)
Show SMILES OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
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n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277819
PNG
(3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo...)
Show SMILES CCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C26H27NO5S/c1-3-13-30-23(26(28)29)16-19-9-10-22(20-12-15-33-24(19)20)31-14-11-21-17(2)32-25(27-21)18-7-5-4-6-8-18/h4-10,12,15,23H,3,11,13-14,16H2,1-2H3,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192137
PNG
(2-(3-chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277976
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(2-(4-isopropyl...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(CCOc2ccc(C[C@H](OCC3CC3)C(O)=O)c3sccc23)c(C)o1 |r|
Show InChI InChI=1S/C30H33NO5S/c1-18(2)21-6-8-22(9-7-21)29-31-25(19(3)36-29)12-14-34-26-11-10-23(28-24(26)13-15-37-28)16-27(30(32)33)35-17-20-4-5-20/h6-11,13,15,18,20,27H,4-5,12,14,16-17H2,1-3H3,(H,32,33)/t27-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192117
PNG
(2-(4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)met...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19ClF6N2O2/c1-3-31(12-18-13(2)33-19(30-18)14-5-4-6-16(23)11-14)17-9-7-15(8-10-17)20(32,21(24,25)26)22(27,28)29/h4-11,32H,3,12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192117
PNG
(2-(4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)met...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19ClF6N2O2/c1-3-31(12-18-13(2)33-19(30-18)14-5-4-6-16(23)11-14)17-9-7-15(8-10-17)20(32,21(24,25)26)22(27,28)29/h4-11,32H,3,12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192113
PNG
(2-(3-chloro-4-(ethyl((5-methyl-2-(3-(trifluorometh...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192144
PNG
(2-(3-chloro-4-(ethyl(phenethyl)amino)phenyl)-1,1,1...)
Show SMILES CCN(CCc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192136
PNG
(2-(4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H19F9N2O2/c1-3-34(17-9-7-15(8-10-17)20(35,22(27,28)29)23(30,31)32)12-18-13(2)36-19(33-18)14-5-4-6-16(11-14)21(24,25)26/h4-11,35H,3,12H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50159366
PNG
((2S,4R)-4-Acetylsulfanyl-2-(2,4,5-trifluoro-benzyl...)
Show SMILES CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C1)C(=O)Oc1cccc2OCCOc12
Show InChI InChI=1S/C23H22F3NO6S/c1-13(28)34-16-8-15(12-30-11-14-7-18(25)19(26)9-17(14)24)27(10-16)23(29)33-21-4-2-3-20-22(21)32-6-5-31-20/h2-4,7,9,15-16H,5-6,8,10-12H2,1H3/t15-,16+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277783
PNG
(2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)eth...)
Show SMILES CCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(19-12-14-32-23(18)19)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192115
PNG
(3-(4-(2-((2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hyd...)
Show SMILES CCN(C(COc1ccc(CCC(O)=O)cc1)c1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H26ClF6NO4/c1-2-36(23-14-11-20(16-22(23)29)26(39,27(30,31)32)28(33,34)35)24(19-6-4-3-5-7-19)17-40-21-12-8-18(9-13-21)10-15-25(37)38/h3-9,11-14,16,24,39H,2,10,15,17H2,1H3,(H,37,38)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192113
PNG
(2-(3-chloro-4-(ethyl((5-methyl-2-(3-(trifluorometh...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277861
PNG
(3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)napht...)
Show SMILES CCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccccc12)C(O)=O
Show InChI InChI=1S/C28H29NO5/c1-3-16-32-26(28(30)31)18-21-13-14-25(23-12-8-7-11-22(21)23)33-17-15-24-19(2)34-27(29-24)20-9-5-4-6-10-20/h4-14,26H,3,15-18H2,1-2H3,(H,30,31)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277899
PNG
((S)-3-(4-(2-(2-(3,5-dimethylphenyl)-5-methyloxazol...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cc(C)cc(C)c2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO5S/c1-15-11-16(2)13-19(12-15)25-27-21(17(3)32-25)7-9-31-22-6-5-18(14-23(30-4)26(28)29)24-20(22)8-10-33-24/h5-6,8,10-13,23H,7,9,14H2,1-4H3,(H,28,29)/t23-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278029
PNG
((S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(O)=O)c2ccccc12)-c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C33H28F3NO5/c1-21-28(37-31(42-21)24-13-11-23(12-14-24)22-7-3-2-4-8-22)17-18-40-29-16-15-25(26-9-5-6-10-27(26)29)19-30(32(38)39)41-20-33(34,35)36/h2-16,30H,17-20H2,1H3,(H,38,39)/t30-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192138
PNG
(CHEMBL215904 | methyl 2-(ethyl(4-(1,1,1,3,3,3-hexa...)
Show SMILES CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C(C)(C(=O)OC)c1ccccc1
Show InChI InChI=1S/C21H21F6NO3/c1-4-28(18(2,17(29)31-3)14-8-6-5-7-9-14)16-12-10-15(11-13-16)19(30,20(22,23)24)21(25,26)27/h5-13,30H,4H2,1-3H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336378
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F |r|
Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336377
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r|
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336380
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F |r|
Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336381
PNG
((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50159365
PNG
((3R,5S)-5-{[(2,5-difluorobenzyl)amino]methyl}-1-(5...)
Show SMILES CCCc1cnc(nc1)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
Show InChI InChI=1S/C19H24F2N4S/c1-2-3-13-8-23-19(24-9-13)25-12-17(26)7-16(25)11-22-10-14-6-15(20)4-5-18(14)21/h4-6,8-9,16-17,22,26H,2-3,7,10-12H2,1H3/t16?,17-/m1/s1
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n/an/a 10.4n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278067
PNG
((S)-2-methoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-y...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2sccc12)C(O)=O |r|
Show InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)18-11-13-31-22(18)20/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
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n/an/a 12n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278068
PNG
((S)-2-ethoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2sccc12)C(O)=O |r|
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(23-19(18)12-14-32-23)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)/t22-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334234
PNG
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r|
Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192126
PNG
(1,1,1,3,3,3-hexafluoro-2-(4-(((5-methyl-2-(3-(trif...)
Show SMILES Cc1oc(nc1CN(CC(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H16F12N2O2/c1-12-17(36-18(39-12)13-3-2-4-15(9-13)21(27,28)29)10-37(11-19(24,25)26)16-7-5-14(6-8-16)20(38,22(30,31)32)23(33,34)35/h2-9,38H,10-11H2,1H3
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336382
PNG
((S)-3-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C30H27ClF3N3O3/c31-20-10-8-19(9-11-20)29-35-25-15-21(32)22(33)16-26(25)37(29)28(18-4-2-1-3-5-18)30(40)36-24-12-6-17(14-23(24)34)7-13-27(38)39/h6,8-12,14-16,18,28H,1-5,7,13H2,(H,36,40)(H,38,39)/t28-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM28154
PNG
(5-[(S)-(benzenesulfonyl)[(2R)-7-chloro-1H,2H,3H,4H...)
Show SMILES [H][C@@]1(Cc2[nH]c3ccc(Cl)cc3c2C1)[C@@](F)(c1nc(no1)N(C)C)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H20ClFN4O3S/c1-28(2)21-26-20(31-27-21)22(24,32(29,30)15-6-4-3-5-7-15)13-10-16-17-12-14(23)8-9-18(17)25-19(16)11-13/h3-9,12-13,25H,10-11H2,1-2H3/t13-,22+/m1/s1
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n/an/a 13n/a 120n/an/an/an/a



F. Hoffmann-La Roche Ltd



Assay Description
LXR receptor binding assays were performed in 96-well plates. For each well reaction, GST-LXR-LBD fusion proteins were bound to SPA beads, and radiol...


Bioorg Med Chem Lett 19: 1654-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.109
BindingDB Entry DOI: 10.7270/Q2BK19PN
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334234
PNG
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r|
Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50159364
PNG
(CHEMBL192441 | isopropyl (2S,4R)-2-{[(2,5-difluoro...)
Show SMILES CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
Show InChI InChI=1S/C16H22F2N2O2S/c1-10(2)22-16(21)20-9-14(23)6-13(20)8-19-7-11-5-12(17)3-4-15(11)18/h3-5,10,13-14,19,23H,6-9H2,1-2H3/t13?,14-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
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