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 GtoPdb and ChEMBL (where available) across species

Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
carbonic anhydrase 12 Hs Inhibitor Inhibition 7.7 pKi - 3
pKi 7.7 (Ki 1.8x10-8 M) [3]
COX-2 Hs Inhibitor Inhibition 6.5 – 8.7 pIC50 - 1-2
pIC50 8.7 (IC50 2x10-9 M) [1]
pIC50 6.5 (IC50 3x10-7 M) [2]
COX-1 Hs Inhibitor Inhibition 4.0 pIC50 - 2
pIC50 4.0 (IC50 1x10-4 M) [2]