rT3   Click here for help

GtoPdb Ligand ID: 2636

Synonyms: reverse T3 | reverse triiodothyronine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.78
Molecular weight 650.79
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
Isomeric SMILES OC(=O)C(Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)
InChI Key HZCBWYNLGPIQRK-UHFFFAOYSA-N
Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
iodothyronine deiodinase 1
iodothyronine deiodinase 2
iodothyronine deiodinase 3
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Thyroid hormone receptor-β Hs Agonist Agonist 7.3 pKd - 1
pKd 7.3 [1]
Thyroid hormone receptor-α Hs Agonist Agonist - pIC50 - 1
pIC50 [1]
Ligand mentioned in the following text fields