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PDB code 1NUO

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thyroid hormone receptor beta

  (258/260 > 99%)
(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.0407n/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of thyroid hormone receptor beta


Bioorg Med Chem 15: 4609-17 (2007)


Article DOI: 10.1016/j.bmc.2007.04.015
BindingDB Entry DOI: 10.7270/Q2W37XJQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta

  (258/260 > 99%)
(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.0479n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta

  (258/260 > 99%)
(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.0480n/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.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
thyroid beta

  (256/260 = 98%)
(RAT)
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.150n/an/an/an/an/an/a



CIBA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor


J Med Chem 38: 695-707 (1995)


Article DOI: 10.1021/jm00004a015
BindingDB Entry DOI: 10.7270/Q2T43TRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
thyroid beta

  (256/260 = 98%)
(RAT)
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a>5.00E+3n/an/an/an/an/an/a



CIBA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor


J Med Chem 38: 695-707 (1995)


Article DOI: 10.1021/jm00004a015
BindingDB Entry DOI: 10.7270/Q2T43TRC
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