GSK-3 inhibitor XIII   Click here for help

GtoPdb Ligand ID: 5976

Synonyms: K00244
PDB Ligand
Compound class: Synthetic organic
Comment: This is compound 3 in [2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 66.49
Molecular weight 301.13
XLogP 4.38
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
Isomeric SMILES Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
glycogen synthase kinase 3 beta Primary target of this compound Hs Inhibitor Inhibition 7.7 pKi - 2
pKi 7.7 (Ki 2.2x10-8 M) [2]
aurora kinase A Hs Inhibitor Inhibition 7.2 pKi - 2
pKi 7.2 (Ki 5.8x10-8 M) [2]
SRC proto-oncogene, non-receptor tyrosine kinase Hs Inhibitor Inhibition 7.1 pKi - 2
pKi 7.1 (Ki 8.1x10-8 M) [2]