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BDBM18863 (2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-diiodophenyl}propanoic acid::diiodo isopropyl thyronine, 4

SMILES: CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O

InChI Key: InChIKey=RNNRJYLAQGIPJH-OAHLLOKOSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 18863   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.140n/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 hTRalpha.


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
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.110n/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 (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.110n/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 (docked)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.141n/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of thyroid hormone receptor alpha


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
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.110n/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 (docked)