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
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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)
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 9.0 pIC50 - 1
pIC50 9.0 [1]
Thyroid hormone receptor-α Hs Agonist Agonist 7.6 pIC50 - 2
pIC50 7.6 [2]