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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50047586   
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))
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 |r|
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)


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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
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)


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 |r|
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)


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))
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177018
PNG
(CHEMBL3814478 | US10144715, Compound 14-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O |r|
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(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/s2
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8n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177017
PNG
(CHEMBL3815001 | US10144715, Compound 11-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/s2
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9n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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94n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
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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160n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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211n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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460n/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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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1.28E+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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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>2.50E+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)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair