bohemine   Click here for help

GtoPdb Ligand ID: 5938

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.89
Molecular weight 340.2
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChI Key OPQGFIAVPSXOBO-UHFFFAOYSA-N
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. 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]
3. Vermeulen K, Strnad M, Krystof V, Havlícek L, Van der Aa A, Lenjou M, Nijs G, Rodrigus I, Stockman B, van Onckelen H et al.. (2002)
Antiproliferative effect of plant cytokinin analogues with an inhibitory activity on cyclin-dependent kinases.
Leukemia, 16 (3): 299-305. [PMID:11896531]