doramapimod

Ligand id: 5668

Name: doramapimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 80.65
Molecular weight 527.29
XLogP 6.79
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat. Biotechnol.29 (11): 1046-51. [PMID:22037378]
2. Moffett K, Konteatis Z, Nguyen D, Shetty R, Ludington J, Fujimoto T, Lee KJ, Chai X, Namboodiri H, Karpusas M et al.. (2011)
Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg. Med. Chem. Lett.21 (23): 7155-65. [PMID:22014550]
3. Pargellis C, Tong L, Churchill L, Cirillo PF, Gilmore T, Graham AG, Grob PM, Hickey ER, Moss N, Pav S et al.. (2002)
Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site.
Nat. Struct. Biol.9 (4): 268-72. [PMID:11896401]
4. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem. Biol.17 (11): 1241-9. [PMID:21095574]