KB-141   Click here for help

GtoPdb Ligand ID: 2638

Synonyms: KB 141 | KB141
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 66.76
Molecular weight 354.04
XLogP 4.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
Isomeric SMILES OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
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)
InChI Key OZYQIQVPUZANTM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetic acid
Synonyms Click here for help
KB 141 | KB141
Database Links Click here for help
BindingDB Ligand 18869
CAS Registry No. 219691-94-8 (source: Scifinder)
ChEMBL Ligand CHEMBL41036
DrugBank Ligand DB03176
GtoPdb PubChem SID 135650452
PubChem CID 9863447
RCSB PDB Ligand IH5
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SynPHARM 6263 (in complex with Thyroid hormone receptor-α)
6267 (in complex with Thyroid hormone receptor-β)