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
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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)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Primary target of this compound Hs Inhibitor Inhibition 6.2 pIC50 - 3
pIC50 6.2 (IC50 6x10-7 M) [3]
Description: CDK2/cyclin E complexes purified from sf9 cells.
cyclin dependent kinase 1 Hs Inhibitor Inhibition 6.0 pIC50 - 3
pIC50 6.0 (IC50 1.1x10-6 M) [3]
Description: CDK1/cyclin B complexes purified from sf9 cells