[125I]SB-236636   

GtoPdb Ligand ID: 2710

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 85.03
Molecular weight 510.07
XLogP 4.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(C(=O)O)Cc1ccc(c(c1)I)OCCN(c1nc2c(o1)cccc2)C
Isomeric SMILES CCO[C@H](C(=O)O)Cc1ccc(c(c1)[125I])OCCN(c1nc2c(o1)cccc2)C
InChI InChI=1S/C21H23IN2O5/c1-3-27-19(20(25)26)13-14-8-9-17(15(22)12-14)28-11-10-24(2)21-23-16-6-4-5-7-18(16)29-21/h4-9,12,19H,3,10-11,13H2,1-2H3,(H,25,26)/t19-/m0/s1/i22-2
InChI Key VMBRNDMISRCGGM-DYZOOXQFSA-N
References
1. Young PW, Buckle DR, Cantello BC, Chapman H, Clapham JC, Coyle PJ, Haigh D, Hindley RM, Holder JC, Kallender H, Latter AJ, Lawrie KW, Mossakowska D, Murphy GJ, Roxbee Cox L, Smith SA. (1998)
Identification of high-affinity binding sites for the insulin sensitizer rosiglitazone (BRL-49653) in rodent and human adipocytes using a radioiodinated ligand for peroxisomal proliferator-activated receptor gamma.
J. Pharmacol. Exp. Ther., 284 (2): 751-9. [PMID:9454824]