zaragozic acid A

Ligand id: 3057

Name: zaragozic acid A

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 19
Topological polar surface area 223.42
Molecular weight 690.29
XLogP 4.26
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Bergstrom JD, Kurtz MM, Rew DJ, Amend AM, Karkas JD, Bostedor RG, Bansal VS, Dufresne C, VanMiddlesworth FL, Hensens OD. (1993)
Zaragozic acids: a family of fungal metabolites that are picomolar competitive inhibitors of squalene synthase.
Proc. Natl. Acad. Sci. U.S.A., 90 (1): 80-4. [PMID:8419946]
2. Soltis DA, McMahon G, Caplan SL, Dudas DA, Chamberlin HA, Vattay A, Dottavio D, Rucker ML, Engstrom RG, Cornell-Kennon SA. (1995)
Expression, purification, and characterization of the human squalene synthase: use of yeast and baculoviral systems.
Arch. Biochem. Biophys., 316 (2): 713-23. [PMID:7864626]
3. Thompson JF, Danley DE, Mazzalupo S, Milos PM, Lira ME, Harwood HJ. (1998)
Truncation of human squalene synthase yields active, crystallizable protein.
Arch. Biochem. Biophys., 350 (2): 283-90. [PMID:9473303]