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PubMed code 19717304

Compile data set for download or QSAR
Found 29 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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300575
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300577
PNG
((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300576
PNG
((S)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m0/s1
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n/an/an/an/a 87n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300569
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(c1)C(C)(C)C(O)=O)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C36H37ClF3NO3/c1-25(20-21-44-30-18-11-17-29(22-30)35(2,3)34(42)43)41(23-28-16-10-19-32(33(28)37)36(38,39)40)24-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-19,22,25,31H,20-21,23-24H2,1-3H3,(H,42,43)/t25-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300578
PNG
((S)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300573
PNG
(2-(2-(2-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES OC(=O)Cc1ccc2cc(CCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)oc2c1
Show InChI InChI=1S/C34H29ClF3NO3/c35-33-27(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-26-15-14-23(19-32(40)41)18-31(26)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300574
PNG
(2-(2-(2-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES OC(=O)Cc1ccc2oc(CCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)cc2c1
Show InChI InChI=1S/C34H29ClF3NO3/c35-33-26(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-27-18-23(19-32(40)41)14-15-31(27)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300575
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300568
PNG
((+/-)-5-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2...)
Show SMILES OC(=O)C1CCCc2c(OCCCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)cccc12
Show InChI InChI=1S/C36H35ClF3NO3/c37-34-27(15-7-19-32(34)36(38,39)40)23-41(24-31(25-11-3-1-4-12-25)26-13-5-2-6-14-26)21-10-22-44-33-20-9-16-28-29(33)17-8-18-30(28)35(42)43/h1-7,9,11-16,19-20,30-31H,8,10,17-18,21-24H2,(H,42,43)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300571
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CC(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(33(40)41)27-15-8-17-29(21-27)42-20-10-19-39(22-28-16-9-18-31(32(28)35)34(36,37)38)23-30(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-18,21,24,30H,10,19-20,22-23H2,1H3,(H,40,41)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300574
PNG
(2-(2-(2-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES OC(=O)Cc1ccc2oc(CCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)cc2c1
Show InChI InChI=1S/C34H29ClF3NO3/c35-33-26(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-27-18-23(19-32(40)41)14-15-31(27)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300570
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CCC(CC)(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C37H39ClF3NO3/c1-3-36(4-2,35(43)44)30-19-12-20-31(24-30)45-23-13-22-42(25-29-18-11-21-33(34(29)38)37(39,40)41)26-32(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-12,14-21,24,32H,3-4,13,22-23,25-26H2,1-2H3,(H,43,44)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300577
PNG
((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300578
PNG
((S)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


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

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300571
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CC(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(33(40)41)27-15-8-17-29(21-27)42-20-10-19-39(22-28-16-9-18-31(32(28)35)34(36,37)38)23-30(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-18,21,24,30H,10,19-20,22-23H2,1H3,(H,40,41)
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n/an/an/an/a 15n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300577
PNG
((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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n/an/an/an/a 41n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300569
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(c1)C(C)(C)C(O)=O)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C36H37ClF3NO3/c1-25(20-21-44-30-18-11-17-29(22-30)35(2,3)34(42)43)41(23-28-16-10-19-32(33(28)37)36(38,39)40)24-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-19,22,25,31H,20-21,23-24H2,1-3H3,(H,42,43)/t25-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300572
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CC(C)(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C35H35ClF3NO3/c1-34(2,33(41)42)28-17-10-18-29(22-28)43-21-11-20-40(23-27-16-9-19-31(32(27)36)35(37,38)39)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30H,11,20-21,23-24H2,1-2H3,(H,41,42)
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n/an/an/an/a 43n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300579
PNG
((R)-2-(3-{3-[[2-Chloro-3-(trifluoromethyl)benzyl]-...)
Show SMILES C[C@@H](COc1cccc(CC(O)=O)c1)CN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(23-42-29-16-8-10-25(18-29)19-32(40)41)20-39(21-28-15-9-17-31(33(28)35)34(36,37)38)22-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-18,24,30H,19-23H2,1H3,(H,40,41)/t24-/m1/s1
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n/an/an/an/a 280n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300579
PNG
((R)-2-(3-{3-[[2-Chloro-3-(trifluoromethyl)benzyl]-...)
Show SMILES C[C@@H](COc1cccc(CC(O)=O)c1)CN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(23-42-29-16-8-10-25(18-29)19-32(40)41)20-39(21-28-15-9-17-31(33(28)35)34(36,37)38)22-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-18,24,30H,19-23H2,1H3,(H,40,41)/t24-/m1/s1
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n/an/an/an/a 86n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300568
PNG
((+/-)-5-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2...)
Show SMILES OC(=O)C1CCCc2c(OCCCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)cccc12
Show InChI InChI=1S/C36H35ClF3NO3/c37-34-27(15-7-19-32(34)36(38,39)40)23-41(24-31(25-11-3-1-4-12-25)26-13-5-2-6-14-26)21-10-22-44-33-20-9-16-28-29(33)17-8-18-30(28)35(42)43/h1-7,9,11-16,19-20,30-31H,8,10,17-18,21-24H2,(H,42,43)
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n/an/an/an/a 56n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300575
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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n/an/an/an/a 74n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


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



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300576
PNG
((S)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m0/s1
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n/an/an/an/a 211n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50300570
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CCC(CC)(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C37H39ClF3NO3/c1-3-36(4-2,35(43)44)30-19-12-20-31(24-30)45-23-13-22-42(25-29-18-11-21-33(34(29)38)37(39,40)41)26-32(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-12,14-21,24,32H,3-4,13,22-23,25-26H2,1-2H3,(H,43,44)
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n/an/an/an/a 380n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300572
PNG
(2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES CC(C)(C(O)=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C35H35ClF3NO3/c1-34(2,33(41)42)28-17-10-18-29(22-28)43-21-11-20-40(23-27-16-9-19-31(32(27)36)35(37,38)39)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30H,11,20-21,23-24H2,1-2H3,(H,41,42)
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n/an/an/an/a 15n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50300573
PNG
(2-(2-(2-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-...)
Show SMILES OC(=O)Cc1ccc2cc(CCN(CC(c3ccccc3)c3ccccc3)Cc3cccc(c3Cl)C(F)(F)F)oc2c1
Show InChI InChI=1S/C34H29ClF3NO3/c35-33-27(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-26-15-14-23(19-32(40)41)18-31(26)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41)
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n/an/an/an/a 63n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%