compound 8b [PMID: 22408719]   

GtoPdb Ligand ID: 9113

Compound class: Synthetic organic
Comment: Compound 8b is an agonist of the thyroid stimulating hormone receptor (TSHR) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 116.2
Molecular weight 539.19
XLogP 5.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1CSc1ccc(cc1)NC(=O)C)C1Nc2cccc(c2C(=O)N1Cc1ccccc1)O
Isomeric SMILES COc1ccc(cc1CSc1ccc(cc1)NC(=O)C)C1Nc2cccc(c2C(=O)N1Cc1ccccc1)O
InChI InChI=1S/C31H29N3O4S/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)
InChI Key DWYMDWVNEIIEHC-UHFFFAOYSA-N
Bioactivity Comments
As the materials and methodssection of [1] refers to the receptor in upper case we assume experiments were performed using the human protein and have mapped the data accordingly.
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TSH receptor Hs Agonist Agonist 7.7 pEC50 - 1
pEC50 7.7 (EC50 1.8x10-8 M) [1]