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PDB code 3HZF

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits 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
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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Article
PubMed
1.09n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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Article
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n/an/an/an/a 3n/an/an/an/a



Madrigal Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 ...


J Med Chem 57: 3912-23 (2014)


Article DOI: 10.1021/jm4019299
BindingDB Entry DOI: 10.7270/Q23T9JRQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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n/an/an/a 1.80n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against human Thyroid hormone receptor alpha1 (hTRalpha1) using radiolabeled T3


J Med Chem 45: 3310-20 (2002)


BindingDB Entry DOI: 10.7270/Q20G3JHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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US Patent
n/an/an/an/a 74.7n/an/an/an/a



OREGON HEALTH & SCIENCE UNIVERSITY

US Patent


Assay Description
Human epithelial kidney cells (HEK 293) were grown to 80% confluency in Dubelcco's modified Eagles 4.5 g/L glucose medium (high glucose DMEM) con...


US Patent US10544075 (2020)


BindingDB Entry DOI: 10.7270/Q2NP26SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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Article
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n/an/an/a 0.660n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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Article
PubMed
n/an/an/a 2.5n/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human TRalpha1


J Med Chem 55: 5649-75 (2012)


Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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Article
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n/an/an/a 0.440n/an/an/an/an/a



University of California, San Francisco



Assay Description
Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.


Chem Biol 5: 299-306 (1998)


Article DOI: 10.1016/s1074-5521(98)90168-5
BindingDB Entry DOI: 10.7270/Q2W0949S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha

  (223/223 = 100%)
(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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n/an/an/an/a 45n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Half-maximum activation of human Thyroid hormone receptor alpha1 (hTRalpha1)


J Med Chem 45: 3310-20 (2002)


BindingDB Entry DOI: 10.7270/Q20G3JHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

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