Ligand id: 6031

Name: sirolimus

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 195.43
Molecular weight 913.56
XLogP 4.32
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat. Biotechnol., 29 (11): 1039-45. [PMID:22037377]
2. Chen J, Zheng XF, Brown EJ, Schreiber SL. (1995)
Identification of an 11-kDa FKBP12-rapamycin-binding domain within the 289-kDa FKBP12-rapamycin-associated protein and characterization of a critical serine residue.
Proc. Natl. Acad. Sci. U.S.A., 92 (11): 4947-51. [PMID:7539137]
3. Chiu MI, Katz H, Berlin V. (1994)
RAPT1, a mammalian homolog of yeast Tor, interacts with the FKBP12/rapamycin complex.
Proc. Natl. Acad. Sci. U.S.A., 91 (26): 12574-8. [PMID:7809080]
4. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem. J., 451 (2): 313-28. [PMID:23398362]
5. Hamilton GS, Steiner JP. (1998)
Immunophilins: beyond immunosuppression.
J. Med. Chem., 41 (26): 5119-43. [PMID:9857082]
6. Kelly PA, Gruber SA, Behbod F, Kahan BD. (1997)
Sirolimus, a new, potent immunosuppressive agent.
Pharmacotherapy, 17 (6): 1148-56. [PMID:9399599]
7. McCormack FX, Inoue Y, Moss J, Singer LG, Strange C, Nakata K, Barker AF, Chapman JT, Brantly ML, Stocks JM et al.. (2011)
Efficacy and safety of sirolimus in lymphangioleiomyomatosis.
N. Engl. J. Med., 364 (17): 1595-606. [PMID:21410393]
8. Vasquez EM. (2000)
Sirolimus: a new agent for prevention of renal allograft rejection.
Am J Health Syst Pharm, 57 (5): 437-48; quiz 449-51. [PMID:10711524]
9. Vilella-Bach M, Nuzzi P, Fang Y, Chen J. (1999)
The FKBP12-rapamycin-binding domain is required for FKBP12-rapamycin-associated protein kinase activity and G1 progression.
J. Biol. Chem., 274 (7): 4266-72. [PMID:9933627]