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PubMed code 20350005

Compile data set for download or QSAR
Found 45 hits of Enzyme Inhibition Constant Data   
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
Oxysterols receptor 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 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-alpha


(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 13n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316094
PNG
(3-Ethyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(tr...)
Show SMILES CCc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316092
PNG
(5-Chloro-3-methyl-2-[3'-(methylsulfonyl)biphenyl-4...)
Show SMILES Cc1nc2c(Cl)cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H17ClN2O2S/c1-14-21(25-20-8-4-7-19(23)22(20)24-14)16-11-9-15(10-12-16)17-5-3-6-18(13-17)28(2,26)27/h3-13H,1-2H3
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n/an/a 34n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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n/an/a 53n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/a 61n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316096
PNG
(CHEMBL1090916 | N-Methyl-4'-[3-methyl-5-(trifluoro...)
Show SMILES CNS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C23H18F3N3O2S/c1-14-21(29-20-8-4-7-19(22(20)28-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)32(30,31)27-2/h3-13,27H,1-2H3
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n/an/a 81n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316102
PNG
(2-[3'-(Ethylsulfonyl)biphenyl-4-yl]-3-methyl-5-(tr...)
Show SMILES CCS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-32(30,31)19-7-4-6-18(14-19)16-10-12-17(13-11-16)22-15(2)28-23-20(24(25,26)27)8-5-9-21(23)29-22/h4-14H,3H2,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316094
PNG
(3-Ethyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(tr...)
Show SMILES CCc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316091
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]quino...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H17N3O2S/c1-15-22(26-21-8-4-6-19(14-24)23(21)25-15)17-11-9-16(10-12-17)18-5-3-7-20(13-18)29(2,27)28/h3-13H,1-2H3
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n/an/a 299n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316090
PNG
(5-Methoxy-3-methyl-2-[3'-(methylsulfonyl)biphenyl-...)
Show SMILES COc1cccc2nc(c(C)nc12)-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H20N2O3S/c1-15-22(25-20-8-5-9-21(28-2)23(20)24-15)17-12-10-16(11-13-17)18-6-4-7-19(14-18)29(3,26)27/h4-14H,1-3H3
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n/an/a 395n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316092
PNG
(5-Chloro-3-methyl-2-[3'-(methylsulfonyl)biphenyl-4...)
Show SMILES Cc1nc2c(Cl)cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H17ClN2O2S/c1-14-21(25-20-8-4-7-19(23)22(20)24-14)16-11-9-15(10-12-16)17-5-3-6-18(13-17)28(2,26)27/h3-13H,1-2H3
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n/an/a 734n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316095
PNG
(CHEMBL1089231 | N-Methyl-4'-[3-methyl-5-(trifluoro...)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C24H18F3N3O/c1-14-21(30-20-8-4-7-19(22(20)29-14)24(25,26)27)16-11-9-15(10-12-16)17-5-3-6-18(13-17)23(31)28-2/h3-13H,1-2H3,(H,28,31)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316098
PNG
(3-Methyl-2-[4'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-5-3-4-19(22(20)27-14)23(24,25)26)17-8-6-15(7-9-17)16-10-12-18(13-11-16)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316100
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-3-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1cccc(c1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-11-5-10-19(22(20)27-14)23(24,25)26)17-8-3-6-15(12-17)16-7-4-9-18(13-16)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316095
PNG
(CHEMBL1089231 | N-Methyl-4'-[3-methyl-5-(trifluoro...)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C24H18F3N3O/c1-14-21(30-20-8-4-7-19(22(20)29-14)24(25,26)27)16-11-9-15(10-12-16)17-5-3-6-18(13-17)23(31)28-2/h3-13H,1-2H3,(H,28,31)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316102
PNG
(2-[3'-(Ethylsulfonyl)biphenyl-4-yl]-3-methyl-5-(tr...)
Show SMILES CCS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-32(30,31)19-7-4-6-18(14-19)16-10-12-17(13-11-16)22-15(2)28-23-20(24(25,26)27)8-5-9-21(23)29-22/h4-14H,3H2,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316090
PNG
(5-Methoxy-3-methyl-2-[3'-(methylsulfonyl)biphenyl-...)
Show SMILES COc1cccc2nc(c(C)nc12)-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H20N2O3S/c1-15-22(25-20-8-5-9-21(28-2)23(20)24-15)17-12-10-16(11-13-17)18-6-4-7-19(14-18)29(3,26)27/h4-14H,1-3H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316099
PNG
(3-Methyl-2-[2'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1ccccc1S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-19-8-5-7-18(22(19)27-14)23(24,25)26)16-12-10-15(11-13-16)17-6-3-4-9-20(17)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316093
PNG
(2-[3'-(Methylsulfonyl)biphenyl-4-yl]-5-(trifluorom...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1cnc2c(cccc2n1)C(F)(F)F
Show InChI InChI=1S/C22H15F3N2O2S/c1-30(28,29)17-5-2-4-16(12-17)14-8-10-15(11-9-14)20-13-26-21-18(22(23,24)25)6-3-7-19(21)27-20/h2-13H,1H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316099
PNG
(3-Methyl-2-[2'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1ccccc1S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-19-8-5-7-18(22(19)27-14)23(24,25)26)16-12-10-15(11-13-16)17-6-3-4-9-20(17)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316093
PNG
(2-[3'-(Methylsulfonyl)biphenyl-4-yl]-5-(trifluorom...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1cnc2c(cccc2n1)C(F)(F)F
Show InChI InChI=1S/C22H15F3N2O2S/c1-30(28,29)17-5-2-4-16(12-17)14-8-10-15(11-9-14)20-13-26-21-18(22(23,24)25)6-3-7-19(21)27-20/h2-13H,1H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316091
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]quino...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H17N3O2S/c1-15-22(26-21-8-4-6-19(14-24)23(21)25-15)17-11-9-16(10-12-17)18-5-3-7-20(13-18)29(2,27)28/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316096
PNG
(CHEMBL1090916 | N-Methyl-4'-[3-methyl-5-(trifluoro...)
Show SMILES CNS(=O)(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2cccc(c2nc1C)C(F)(F)F
Show InChI InChI=1S/C23H18F3N3O2S/c1-14-21(29-20-8-4-7-19(22(20)28-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)32(30,31)27-2/h3-13,27H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316101
PNG
(3-Methyl-2-[4'-(methylsulfonyl)biphenyl-3-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)17-6-3-5-16(13-17)15-9-11-18(12-10-15)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316101
PNG
(3-Methyl-2-[4'-(methylsulfonyl)biphenyl-3-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)17-6-3-5-16(13-17)15-9-11-18(12-10-15)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRbeta ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316100
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-3-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1cccc(c1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-11-5-10-19(22(20)27-14)23(24,25)26)17-8-3-6-15(12-17)16-7-4-9-18(13-16)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50316098
PNG
(3-Methyl-2-[4'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-5-3-4-19(22(20)27-14)23(24,25)26)17-8-6-15(7-9-17)16-10-12-18(13-11-16)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/a 1.77E+3n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human LXRalpha ligand binding domain

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor 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/an/an/a 170n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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n/an/an/an/a 1.70E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/an/an/a 1.09E+4n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316094
PNG
(3-Ethyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(tr...)
Show SMILES CCc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
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n/an/an/an/a 3.59E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/an/an/a 5.10E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor 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/an/an/a 19n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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n/an/an/an/a>1.00E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316092
PNG
(5-Chloro-3-methyl-2-[3'-(methylsulfonyl)biphenyl-4...)
Show SMILES Cc1nc2c(Cl)cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H17ClN2O2S/c1-14-21(25-20-8-4-7-19(23)22(20)24-14)16-11-9-15(10-12-16)17-5-3-6-18(13-17)28(2,26)27/h3-13H,1-2H3
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n/an/an/an/a 860n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/an/an/a 460n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316094
PNG
(3-Ethyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(tr...)
Show SMILES CCc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
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n/an/an/an/a 2.02E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor 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/an/an/a 53n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305494
PNG
(4-(3-(3-chloro-5-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(N)=O)c1
Show InChI InChI=1S/C24H16ClF3N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50316097
PNG
(3-Methyl-2-[3'-(methylsulfonyl)biphenyl-4-yl]-5-(t...)
Show SMILES Cc1nc2c(cccc2nc1-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
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n/an/an/an/a 580n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivation

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
Oxysterols receptor 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/an/an/a 140n/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells cotransfected with fused Gal4-DBD by transactivation assay

J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%