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Compile Data Set for Download or QSAR

Found 4314 hits with Last Name = 'fan' and Initial = 'y'   
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
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F
Show InChI InChI=1/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304452
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CSCc1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H26F4N4O2S2/c1-13(2)17-11-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(12-32-3)19(27-20)21(23,24)25/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3/t17-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304526
PNG
((R)-5-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Br)c(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22BrF3N4O2S/c1-12(2)16-11-26(13-5-4-6-14(9-13)30(3,28)29)7-8-27(16)18-24-10-15(20)17(25-18)19(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304444
PNG
((R)-(4-(3-isopropyl-4-(5-(prop-1-en-2-yl)-4-(trifl...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)=C)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C23H29F3N4O3S/c1-14(2)18-11-27-22(28-21(18)23(24,25)26)30-9-8-29(12-19(30)15(3)4)17-7-6-16(13-31)20(10-17)34(5,32)33/h6-7,10-11,15,19,31H,1,8-9,12-13H2,2-5H3/t19-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391916
PNG
(CHEMBL2147556)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC=C)-c1ccc(F)cc1
Show InChI InChI=1/C29H30FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h3-11,17,19,35H,1,12-16,18H2,2H3,(H,31,34)/t28-,29-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391923
PNG
(CHEMBL2147566)
Show SMILES CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304505
PNG
((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50379696
PNG
(CHEMBL2010902)
Show SMILES CCCNC(=O)c1c(NC(=O)C23CC4CC2CC(C3)C4)sc2CCCCc12
Show InChI InChI=1/C22H30N2O2S/c1-2-7-23-19(25)18-16-5-3-4-6-17(16)27-20(18)24-21(26)22-11-13-8-14(12-22)10-15(22)9-13/h13-15H,2-12H2,1H3,(H,23,25)(H,24,26)
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1.95n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Bioorg Med Chem Lett 22: 2604-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.121
BindingDB Entry DOI: 10.7270/Q2FN1765
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304419
PNG
((R)-(2-fluoro-4-(4-(5-(hydroxymethyl)-4-(trifluoro...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1cc(F)c(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H26F4N4O4S/c1-12(2)17-9-28(14-6-16(22)15(11-31)18(7-14)34(3,32)33)4-5-29(17)20-26-8-13(10-30)19(27-20)21(23,24)25/h6-8,12,17,30-31H,4-5,9-11H2,1-3H3/t17-/s2
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391913
PNG
(CHEMBL2147553)
Show SMILES CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1/C27H28FN3O2/c1-26-16-19-17-30-31(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,33)13-11-18-5-3-4-6-23(18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391917
PNG
(CHEMBL2147557)
Show SMILES CCCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1/C29H32FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391919
PNG
(CHEMBL2147561)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1/C28H30FN3O2/c1-3-30-26(33)24-7-5-4-6-19(24)12-14-28(34)15-13-21-16-25-20(17-27(21,28)2)18-31-32(25)23-10-8-22(29)9-11-23/h4-11,16,18,34H,3,12-15,17H2,1-2H3,(H,30,33)/t27-,28-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304616
PNG
((S)-2-isopropyl-4-(3-(methylsulfonyl)phenyl)-1-(((...)
Show SMILES CC(C)[C@H]1CN(CCN1C(=O)C1CC[C@@](C)(O)CC1)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C22H34N2O4S/c1-16(2)20-15-23(18-6-5-7-19(14-18)29(4,27)28)12-13-24(20)21(25)17-8-10-22(3,26)11-9-17/h5-7,14,16-17,20,26H,8-13,15H2,1-4H3/t17?,20-,22-/s2
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304523
PNG
((R)-2-isopropyl-1-(6-methyl-5-(trifluoromethyl)pyr...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ccc(c(C)n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C21H26F3N3O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3/t19-/s2
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304525
PNG
((R)-2-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(C)(C)O)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(22(24,25)26)19(28-20)21(3,4)31/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/s2
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304681
PNG
((4-((S)-3-isopropyl-4-(((1r,4S)-4-methoxy-4-(trifl...)
Show SMILES CO[C@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F
Show InChI InChI=1/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23-/s2
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391920
PNG
(CHEMBL2147562)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1/C26H26FN3O2/c1-25-15-18-16-29-30(21-8-6-20(27)7-9-21)23(18)14-19(25)11-13-26(25,32)12-10-17-4-2-3-5-22(17)24(28)31/h2-9,14,16,32H,10-13,15H2,1H3,(H2,28,31)/t25-,26-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304682
PNG
((4-((S)-3-isopropyl-4-(((1s,4R)-4-methoxy-4-(trifl...)
Show SMILES CO[C@@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F
Show InChI InChI=1/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23+/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192753
PNG
(CHEMBL3985591)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(nc(C)n1)C(F)(F)F
Show InChI InChI=1/C21H22F3N5O2S/c1-12(2)20-19-14(10-28(20)18-9-17(21(22,23)24)25-13(3)26-18)11-29(27-19)15-6-5-7-16(8-15)32(4,30)31/h5-9,11-12,20H,10H2,1-4H3/t20-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304431
PNG
(1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)O)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H26F4N4O3S/c1-12(2)17-11-28(14-5-6-16(22)18(9-14)33(4,31)32)7-8-29(17)20-26-10-15(13(3)30)19(27-20)21(23,24)25/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3/t13?,17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304441
PNG
((R)-5-(4-(5-acetyl-4-(trifluoromethyl)pyrimidin-2-...)
Show SMILES CNS(=O)(=O)c1cc(ccc1F)N1CCN([C@@H](C1)c1ccc(F)cc1)c1ncc(C(C)=O)c(n1)C(F)(F)F
Show InChI InChI=1/C24H22F5N5O3S/c1-14(35)18-12-31-23(32-22(18)24(27,28)29)34-10-9-33(13-20(34)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)38(36,37)30-2/h3-8,11-12,20,30H,9-10,13H2,1-2H3/t20-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391924
PNG
(CHEMBL2147567)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(=O)NC1(CO)CC1)-c1ccc(F)cc1
Show InChI InChI=1/C30H31F2N3O3/c1-28-16-20-17-33-35(23-7-5-22(31)6-8-23)25(20)15-21(28)10-12-30(28,38)11-9-19-3-2-4-24(32)26(19)27(37)34-29(18-36)13-14-29/h2-8,15,17,36,38H,9-14,16,18H2,1H3,(H,34,37)/t28-,30-/s2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391925
PNG
(CHEMBL2147569)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1/C26H25F2N3O2/c1-25-14-17-15-30-31(21-6-4-19(27)5-7-21)23(17)12-18(25)9-11-26(25,33)10-8-16-2-3-20(28)13-22(16)24(29)32/h2-7,12-13,15,33H,8-11,14H2,1H3,(H2,29,32)/t25-,26-/s2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM304505
PNG
((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304512
PNG
((R)-2-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)p...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(-c2nc(C)cs2)c(c1)S(C)(=O)=O
Show InChI InChI=1/C24H28F3N5O3S2/c1-14(2)19-11-31(7-8-32(19)23-28-10-16(12-33)21(30-23)24(25,26)27)17-5-6-18(20(9-17)37(4,34)35)22-29-15(3)13-36-22/h5-6,9-10,13-14,19,33H,7-8,11-12H2,1-4H3/t19-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304514
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)c(n1)C(F)(F)F)C(=O)OCc1ccccc1
Show InChI InChI=1/C26H34BF3N4O4/c1-17(2)20-15-33(23(35)36-16-18-10-8-7-9-11-18)12-13-34(20)22-31-14-19(21(32-22)26(28,29)30)27-37-24(3,4)25(5,6)38-27/h7-11,14,17,20H,12-13,15-16H2,1-6H3/t20-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304522
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(C)n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304524
PNG
(1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C#N)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C20H21F4N5O2S/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19/h4-5,8,10,12,17H,6-7,11H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50379696
PNG
(CHEMBL2010902)
Show SMILES CCCNC(=O)c1c(NC(=O)C23CC4CC2CC(C3)C4)sc2CCCCc12
Show InChI InChI=1/C22H30N2O2S/c1-2-7-23-19(25)18-16-5-3-4-6-17(16)27-20(18)24-21(26)22-11-13-8-14(12-22)10-15(22)9-13/h13-15H,2-12H2,1H3,(H,23,25)(H,24,26)
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3.55n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Bioorg Med Chem Lett 22: 2604-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.121
BindingDB Entry DOI: 10.7270/Q2FN1765
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM155261
PNG
(US9006244, E4a | US9814715, Example 4, isomer 1)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)


BindingDB Entry DOI: 10.7270/Q2X92911
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177011
PNG
(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM304506
PNG
((R)-5-bromo-2-(4-(4-fluoro-3-(methylsulfonyl)pheny...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Br)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21BrF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304438
PNG
(2-fluoro-5-((3R)-4-(5-(1-hydroxyethyl)-4-(trifluor...)
Show SMILES CNS(=O)(=O)c1cc(ccc1F)N1CCN([C@@H](C1)C(C)C)c1ncc(C(C)O)c(n1)C(F)(F)F
Show InChI InChI=1/C21H27F4N5O3S/c1-12(2)17-11-29(14-5-6-16(22)18(9-14)34(32,33)26-4)7-8-30(17)20-27-10-15(13(3)31)19(28-20)21(23,24)25/h5-6,9-10,12-13,17,26,31H,7-8,11H2,1-4H3/t13?,17-/s2
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Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391918
PNG
(CHEMBL2147558)
Show SMILES CC(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1/C29H32FN3O2/c1-19(2)32-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-16-26-21(17-28(22,29)3)18-31-33(26)24-10-8-23(30)9-11-24/h4-11,16,18-19,35H,12-15,17H2,1-3H3,(H,32,34)/t28-,29-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192757
PNG
(CHEMBL3914727)
Show SMILES COc1cc(nc(C)n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C21H25N5O3S/c1-13(2)21-20-15(11-25(21)18-10-19(29-4)23-14(3)22-18)12-26(24-20)16-7-6-8-17(9-16)30(5,27)28/h6-10,12-13,21H,11H2,1-5H3/t21-/s2
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Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304360
PNG
((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopro...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ccc(cn1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C20H23F4N3O2S/c1-13(2)17-12-26(15-5-6-16(21)18(10-15)30(3,28)29)8-9-27(17)19-7-4-14(11-25-19)20(22,23)24/h4-7,10-11,13,17H,8-9,12H2,1-3H3/t17-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304509
PNG
((R)-2-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)p...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)C#N)c1ccc(CCO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C25H32F3N5O3S/c1-16(2)20-14-32(18-7-6-17(8-11-34)21(12-18)37(5,35)36)9-10-33(20)23-30-13-19(24(3,4)15-29)22(31-23)25(26,27)28/h6-7,12-13,16,20,34H,8-11,14H2,1-5H3/t20-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304521
PNG
((R)-4-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(Cl)n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304521
PNG
((R)-4-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(Cl)n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Liver X receptor (LXR beta)


(Homo sapiens (Human))
BDBM155261
PNG
(US9006244, E4a | US9814715, Example 4, isomer 1)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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Vitae Pharamceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9814715 (2017)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q23R0W1B
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304368
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1cnc(cn1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(8-13)30(3,28)29)6-7-27(15)18-10-24-17(9-25-18)19(21,22)23/h4-5,8-10,12,15H,6-7,11H2,1-3H3/t15-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177011
PNG
(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
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