Ligand id: 3040

Name: (S)-3-hydroxy-3-methylglutaryl-CoA

Abbreviated name: HMG-CoA

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 26
Hydrogen bond donors 11
Rotatable bonds 26
Topological polar surface area 475.89
Molecular weight 911.16
XLogP -6.96
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Andrew Skaff D, Miziorko HM. (2010)
A visible wavelength spectrophotometric assay suitable for high-throughput screening of 3-hydroxy-3-methylglutaryl-CoA synthase.
Anal. Biochem., 396 (1): 96-102. [PMID:19706283]
2. Carbonell T, Freire E. (2005)
Binding thermodynamics of statins to HMG-CoA reductase.
Biochemistry, 44 (35): 11741-8. [PMID:16128575]
3. Kawachi T, Rudney H. (1970)
Solubilization and purification of beta-hydroxy-beta-methylglutaryl coenzyme A reductase from rat liver.
Biochemistry, 9 (8): 1700-5. [PMID:4985697]
4. Polo M, de Bravo MG, Carbone C. (1999)
3-Hydroxy-3-methylglutaryl coenzyme a reductase activity in liver of athymic mice with or without an implanted human carcinoma.
Comp. Biochem. Physiol. B, Biochem. Mol. Biol., 122 (4): 433-7. [PMID:10392455]
5. Young NL, Saudek CD, Crawford SA, Zuckerbrod SL. (1982)
Recovery and activation of hydroxymethylglutaryl coenzyme A reductase from rat small intestine.
J. Lipid Res., 23 (2): 257-65. [PMID:7077140]