nilotinib

Ligand id: 5697

Name: nilotinib

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 97.1
Molecular weight 529.18
XLogP 4.93
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
Off-targets include KIT, PDGFRA and PDGFRB.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ABL proto-oncogene 1, non-receptor tyrosine kinase Hs Inhibitor Inhibition 7.8 pIC50 - 8
pIC50 7.8 (IC50 1.5x10-8 M) [8]
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
discoidin domain receptor tyrosine kinase 2 Hs Inhibitor Inhibition 9.3 pIC50 - 7
pIC50 9.3 (IC50 5x10-10 M) [7]
discoidin domain receptor tyrosine kinase 1 Hs Inhibitor Inhibition 7.4 pIC50 - 7
pIC50 7.4 (IC50 4.3x10-8 M) [7]
Ligand mentioned in the following text fields