Notes

Latest update

2022-05-17

Last approved inhibitor(s)

New inhibitor(s) this month

Emavusertib

Typographical errors

Error Good name
Afatanib Afatinib
Alsertib Alisertib
Anotinib Anlotinib (NCT05121350)
Arotinib Anlotinib (NCT05121350)
Aptinib Alpatinib (NCT03945604)
Avitinib Abivertinib (NCT03574402, NCT04440007, NCT04528667)
Baricitinib Baricitinb (NCT04321993)
Bozitinib Bosutinib
Cobemitinib Cobimetinib (NCT04817956)
Crixotinib Crizotinib (NCT02074878)
Daborafenib Dabrafenib (NCT03543306)
Fuquitinib Fruquintinib (NCT04446091)
Gefetinib Gefitinib (NCT00282100)
Gerfitinib Gefitinib
Idealisib Idelalisib
Intedanib Nintedanib
Lapatanib Lapatinib
Lorlatanib Lorlatinib
Mereletinib Osimertinib
Nindetanib Nintedanib
Palcociclib Palbociclib
Sarafenib Sorafenib
Suntinib Sunitinib (NCT00843037)
Subutinib Sunitinib
Sufatinib Sulfatinib
Suranib Sorafenib (Nexavar in NCT01747642)
Tasocitinib Tofacitinib
Updacitinib Upadacitinib (NCT02819635)
Vermurafenib Vemurafenib (PLX4032 in NCT02115035)
Volitinib Savolitinib

Molecular descriptors were calculated with RDKit version 2018.09.1.

  • RoF = Lipinski's rule of five (number of violations).
  • 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 314 and 613 Da (average of 463.4)
  • Have a ClogP (calculated with RDKit) between 0.7 and 6.3 (average of 3.5)
  • Contain between 0 and 4 hydrogen bond donors (HBD) (average of 2.2)
  • Contain between 3 and 10 hydrogen bond acceptors (HBA) (average of 6.4)
  • Have a topological polar surface area (TPSA) between 55 and 138 Å2 (average of 96.6)
  • Contain between 1 and 11 rotatable bonds (NRB) (average of 6.0)
  • Contain a number of aromatic rings (NAR) between 1 and 5 (average of 3.4)
  • Contain a number of chiral atoms (NCA) between 0 and 2 (average of 0.5)

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

  • Avotaciclib, Cafusertib, Cipatinib, Dalpiciclib, Kanitinib, Metatinib, Olverembatinib, Pirotinib, Zeteletinib