Ligand id: 3041


Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 23
Hydrogen bond donors 9
Rotatable bonds 13
Topological polar surface area 393.58
Molecular weight 745.09
XLogP -6.65
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Carbonell T, Freire E. (2005)
Binding thermodynamics of statins to HMG-CoA reductase.
Biochemistry, 44 (35): 11741-8. [PMID:16128575]
2. Gueguen Y, Ferrari L, Souidi M, Batt AM, Lutton C, Siest G, Visvikis S. (2007)
Compared effect of immunosuppressive drugs cyclosporine A and rapamycin on cholesterol homeostasis key enzymes CYP27A1 and HMG-CoA reductase.
Basic Clin. Pharmacol. Toxicol., 100 (6): 392-7. [PMID:17516993]
3. Ingebritsen TS, Parker RA, Gibson DM. (1981)
Regulation of liver hydroxymethylglutaryl-CoA reductase by a bicyclic phosphorylation system.
J. Biol. Chem., 256 (3): 1138-44. [PMID:6256385]
4. Istvan ES, Deisenhofer J. (2000)
The structure of the catalytic portion of human HMG-CoA reductase.
Biochim. Biophys. Acta, 1529 (1-3): 9-18. [PMID:11111074]
5. Ness GC, Eales SJ, Pendleton LC, Smith M. (1985)
Activation of rat liver microsomal 3-hydroxy-3-methylglutaryl coenzyme A reductase by NADPH. Effects of dietary treatments.
J. Biol. Chem., 260 (23): 12391-3. [PMID:3850089]
6. Schiefelbein D, Goren I, Fisslthaler B, Schmidt H, Geisslinger G, Pfeilschifter J, Frank S. (2008)
Biphasic regulation of HMG-CoA reductase expression and activity during wound healing and its functional role in the control of keratinocyte angiogenic and proliferative responses.
J. Biol. Chem., 283 (22): 15479-90. [PMID:18390541]
7. Seiki S, Frishman WH. (2009)
Pharmacologic inhibition of squalene synthase and other downstream enzymes of the cholesterol synthesis pathway: a new therapeutic approach to treatment of hypercholesterolemia.
Cardiol Rev, 17 (2): 70-6. [PMID:19367148]
8. Shechter I, Klinger E, Rucker ML, Engstrom RG, Spirito JA, Islam MA, Boettcher BR, Weinstein DB. (1992)
Solubilization, purification, and characterization of a truncated form of rat hepatic squalene synthetase.
J. Biol. Chem., 267 (12): 8628-35. [PMID:1569107]