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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Liver X receptor (LXR alpha AND LXR beta)' and Ligand = 'BDBM50167694'   
Target
(Institution)
LigandTarget
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))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
PDB
MMDB

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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration in LXRSPA alpha binding assay


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
PDB
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n/an/an/an/a 10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration in transactivation assay using a chimeric LXR construct in HEK-293 cells for LXRalpha receptor


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
PDB
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Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration in transactivation assay using a chimeric LXR construct in HEK293 cells for LXRalpha receptor


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
PDB
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Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration for cofactor association with recombinant liver X receptor-alpha


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
PDB
MMDB

NCI pathway
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KEGG

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PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/an/an/a 10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair