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PDB code 1NAX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 12 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
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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0.240n/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 His-tagged human recombinant TRbeta1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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0.370n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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0.370n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to TRbeta1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/a 3.5n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/a7.04



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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PubMed
n/an/a 1.10n/a 0.780n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against cloned human thyroid hormone receptor beta 1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of thyroid hormone receptor beta


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/an/an/a 23n/an/an/an/a



Madrigal Pharmaceuticals, Inc.

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)

  (252/252 = 100%)
(Homo sapiens (human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/an/an/a 1.12n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay


Citation and Details
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