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PDB code 2ACL

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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
Retinoid X receptor beta

  (205/237 = 86%)
(Mus musculus)
BDBM50031459
PNG
((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to murine Retinoid X receptor RXR beta


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma

  (204/238 = 86%)
(Mus musculus)
BDBM50031459
PNG
((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to murine Retinoid X receptor RXR gamma


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor alpha

  (236/238 > 99%)
(Mus musculus)
BDBM50031459
PNG
((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to murine Retinoid X receptor RXR alpha


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LXR-alpha

  (239/243 = 98%)
(Homo sapiens (human))
BDBM20156
PNG
(1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-d...)
Show SMILES COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1 |t:7|
Show InChI InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
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n/an/an/an/a 50n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 3 hits Enzyme Inhibition Constant Data.   
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
LXR-alpha

  (239/243 = 98%)
(Homo sapiens (human))
BDBM8293
PNG
(1-methyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES CN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1 |c:12|
Show InChI InChI=1S/C17H14N2O2/c1-19-16(20)14(12-8-4-2-5-9-12)15(17(19)21)18-13-10-6-3-7-11-13/h2-11,18H,1H3
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Article
PubMed
n/an/an/an/a 1.59E+3n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


Citation and Details
More data for this
Ligand-Target Pair
LXR-alpha

  (239/243 = 98%)
(Homo sapiens (human))
BDBM20161
PNG
(3-[(4-methoxyphenyl)amino]-1-methyl-4-phenyl-2,5-d...)
Show SMILES COc1ccc(NC2=C(C(=O)N(C)C2=O)c2ccccc2)cc1 |t:7|
Show InChI InChI=1S/C18H16N2O3/c1-20-17(21)15(12-6-4-3-5-7-12)16(18(20)22)19-13-8-10-14(23-2)11-9-13/h3-11,19H,1-2H3
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Article
PubMed
n/an/an/an/a 575n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


Citation and Details
More data for this
Ligand-Target Pair
LXR-alpha

  (239/243 = 98%)
(Homo sapiens (human))
BDBM20157
PNG
(1-benzyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)C(=C1Nc1ccccc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H18N2O2/c26-22-20(18-12-6-2-7-13-18)21(24-19-14-8-3-9-15-19)23(27)25(22)16-17-10-4-1-5-11-17/h1-15,24H,16H2
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PubMed
n/an/an/an/a 100n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output