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. 2022 Aug 3;12(33):21452–21467. doi: 10.1039/d2ra03451d

2D interaction diagram of the best ten hits along with their interactions with the protein PI3Kα (PDB ID: 4JPS) compared with the standard drug Copanlisib.

Compound 2D interaction diagram Interactions
6943 graphic file with name d2ra03451d-u12.jpg H bond: Val851(2), Ser854, Asn853
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800, Met772
π–π stacking: Tyr836, Trp780
Polar: His855, Ser854, Asn853, Gln859
Charged (+ve): Lys802, Arg852
Charged (−ve): Glu849
34100 graphic file with name d2ra03451d-u13.jpg H bond: Val851(2), Ser774, Asp933
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800, Pro778 Met772
π–π stacking: Tyr836, Trp780
π–cation: Lys802
Polar: His855, Ser854, Asn853, Gln859, Ser774
Charged (+ve): Lys802, Arg852
Charged (−ve): Glu849, Asp933
31140 graphic file with name d2ra03451d-u14.jpg H bond: Val851(2)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Trp780, Ile800, Pro778, Met922, Met772
π–π stacking: Tyr836
Polar: His855, Ser854, Asn853, Gln859, Ser774
Charged (+ve): Lys802, Arg852
Charged (−ve): Glu849, Asp933
12500 graphic file with name d2ra03451d-u15.jpg H bond: Val851(2)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800, Met772
π–π stacking: Tyr836, Trp780
Polar: His855, Ser854, Asn853, Gln859
Charged (+ve): Lys802, Arg852
Charged (−ve): Glu849, Asp933, Glu798
14178 graphic file with name d2ra03451d-u16.jpg H bond: Val851(3)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800, Met772
π–π stacking: Tyr836, Trp780
Polar: Ser854, Thr856, Gln859
Charged (+ve): Lys802, Arg852, Arg770
Charged (−ve): Glu849, Asp933
7165 graphic file with name d2ra03451d-u17.jpg H bond: Val851(2), Ser854
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800, Met772
π–π stacking: Tyr836, Trp780
Polar: His855, Ser854, Asn853, Gln859, Thr856
Charged (+ve): Lys802, Arg852, Arg770
Charged (−ve): Glu849, Asp933, Glu798
438 graphic file with name d2ra03451d-u18.jpg H bond: Val851(2)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Met922, Trp780, Ile800
π–π stacking: Tyr836
Polar: His855, Ser854, Asn853
Charged (+ve): Arg852
Charged (−ve): Glu849, Asp933
6450 graphic file with name d2ra03451d-u19.jpg H bond: Val851(2)
Halogen bond: Gln859
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Trp780, Ile800, Pro778, Met922, Met772
π–π stacking: Trp780
Polar: His855, Ser854, Gln859, Ser774
Charged (+ve): Lys802, Arg852, Arg770
Charged (−ve): Glu849, Asp933
19885 graphic file with name d2ra03451d-u20.jpg H bond: Val851(2)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Trp780, Ile800, Pro778, Met922, Met772
π–π stacking: Tyr836
Polar: Ser854, Asn853 Ser773, Ser774
Charged (+ve): Lys802, Arg852
Charged (−ve): Glu849, Asp933
16021 graphic file with name d2ra03451d-u21.jpg H bond: Val851(2)
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Trp780, Ile800, Met922, Met772
Polar: His855, Ser854, Asn853, Gln859
Charged (+ve): Lys802, Arg770, Arg852
Charged (−ve): Glu798, Glu849, Asp933
Copanlisib graphic file with name d2ra03451d-u22.jpg H bond: Lys802, Asp933
Hydrophobic: Val850, Val851, Tyr836, Ile848, Phe930, Ile932, Trp780, Ile800, Met922, Met772
π–π stacking: Trp780
π–cation: Tyr836
Polar: His855, Ser854, Asn853, Gln859, Thr856
Charged (+ve): Lys802, Arg770, Arg852
Charged (−ve): Glu798, Glu849, Asp933