Lck inhibitor   Click here for help

GtoPdb Ligand ID: 6003

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 65.96
Molecular weight 370.18
XLogP 5.42
No. Lipinski's rules broken 1
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Canonical SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
Isomeric SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LCK proto-oncogene, Src family tyrosine kinase Primary target of this compound Hs Inhibitor Inhibition >9.0 pIC50 - 2
pIC50 >9.0 (IC50 <1x10-9 M) [2]