erlotinib

Ligand id: 4920

Name: erlotinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 74.73
Molecular weight 393.17
XLogP 3.14
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
CYP3A4 3
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
epidermal growth factor receptor Hs Inhibitor Inhibition 9.2 pKd - 2
pKd 9.2 (Kd 6.7x10-10 M) [2]
epidermal growth factor receptor Hs Inhibitor Inhibition 9.0 pIC50 - 7
pIC50 9.0 (IC50 1x10-9 M) [7]
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
OATP2B1 Hs Inhibitor Inhibition 6.3 pKi - 5
pKi 6.3 (Ki 5.3x10-7 M) [5]
Ligand mentioned in the following text fields