ERK inhibitor III

Ligand id: 5968

Name: ERK inhibitor III

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 162.19
Molecular weight 318.07
XLogP 4.57
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
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 F, Hancock CN, Macias AT, Joh J, Still K, Zhong S, MacKerell Jr AD, Shapiro P. (2006)
Characterization of ATP-independent ERK inhibitors identified through in silico analysis of the active ERK2 structure.
Bioorg. Med. Chem. Lett.16 (24): 6281-7. [PMID:17000106]
3. 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]