Notes
Latest update
2023-06-30
Last approved inhibitor(s)
Ipatasertib
New inhibitor(s) this month
Ansornitinib, Camonsertib, Pifusertib, Zabedosertib
Typographical errors
| Error | Good name |
|---|---|
| Afatanib | Afatinib |
| Alsertib | Alisertib |
| Anotinib | Anlotinib (NCT05121350) |
| Anrotinib | 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 |
| Levantinib | Lenvatinib |
| 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:
- Cafusertib, Cipatinib, Kanitinib, Metatinib