celecoxib

Ligand id: 2892

Name: celecoxib

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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 4
Topological polar surface area 86.36
Molecular weight 381.08
XLogP 5.42
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
carbonic anhydrase 12 Inhibitor Inhibition 7.7 pKi - 2
pKi 7.7 (Ki 1.8x10-8 M) [2]
COX-2 Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 2x10-9 M) [1]