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. 2024 Nov 4;19(11):e0313064. doi: 10.1371/journal.pone.0313064

Table 3. Docking simulation results of active metabolites against the PI3K enzyme.

Active metabolites PubChem ID (CID) Binding Score kcal/mol Key amino acid residues Type of binding
20393 -6.6382 Lys802 2 H-Bonds, Ionic
5366701 -6.5918 lle848 Hydrophobic
Lys802 H-Bond
520339 -6.5911 lle848 Hydrophobic
Lys802 H-Bond
601548 -5.2800 Asp933 Hydrophobic