Notes

Molecular descriptors were calculated with RDKit version 2018.09.1.

  • RoF = Lipinski's rule of five (number of violation).
  • LogP = Log of Partition Coefficient.
  • TPSA = Topological Polar Surface Area.
  • HBA = number of Hydrogen Bond Acceptor.
  • HBD = number of Hydrogen Bond Donor.
  • NRB = Number of Rotatable Bonds.

Considering all PKIs, to be prioritized a compound could:

  • Have a molecular weight (MW) between 309 and 617 Da (average of 463.3)
  • Have a ClogP (calculated with RDKit) between 1.4 and 6.7 (average of 4.0)
  • Contain between 0 and 4 hydrogen bond donors (HBD) (average of 2.1)
  • Contain between 3 and 11 hydrogen bond acceptors (HBA) (average of 6.7)
  • Have a topological polar surface area (TPSA) between 54 and 140 Å2 (average of 96.8)
  • Contain between 1 and 11 rotatable bonds (NRB) (average of 6.2)

The 9 following inhibitors have been excluded from PKIDB because they have no available structure:

  • Alflutinib, Cafusertib, Chiauranib, Cipatinib, Epitinib, Kanitinib, Metatinib, Sulfatinib, Theliatinib