Ligand id: 5277

Name: orlistat

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 24
Topological polar surface area 81.7
Molecular weight 495.39
XLogP 10.26
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

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

Bioactivity Comments
Primary target is pancreatic triacylglycerol lipase (P16233) but this compound also inhibits Sn1-specific diacylglycerol lipases α (Q9Y4D2) and β (Q8NCG7).
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
pancreatic lipase Hs Inhibitor Inhibition 8.9 pIC50 - 2
pIC50 8.9 (IC50 1.3x10-9 M) [2]
Diacylglycerol lipase α Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]
αβ-Hydrolase 12 Hs Inhibitor Inhibition 7.1 pIC50 - 3
pIC50 7.1 (IC50 8x10-8 M) [3]
Description: Inhibition of recombinant ABHD12 expressed in HEK293T cells, by SDS-PAGE using rhodamine-tagged FP probe.
Diacylglycerol lipase β Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 1x10-7 M) [1]