In the early years of drug discovery, compounds able to form covalent bonds with target protein were filtered out by substructure or consciously omitted as too reactive, promiscuous, or toxic. Now one can say that many drugs people have been using for a long time are covalent binders. Covalent modifiers are used in the treatment of arthritis and have been reported as antibacterial and antiviral agents. Also, investigations are conducted to find usage for them in cancer treatment.
Compounds for Chemspace Covalent Fragments set were picked from our Selected Screening set accordingly to the Fragment-like physicochemical criteria and presence of possible covalent binder in the molecule. The latter includes alkyl thiols and halides, oxirane and oxetane rings, sulfonyl halides, Michael acceptors, carbamates, terminal alkynes, and methylene-active compounds.
We have also selected 1.3k covalent fragments and prepared a Pre-Plated set. Expansion of the pre-plated set is available on request, please contact us at sales@chem-space.com for more details.
| PhysChem Profile | |||
|---|---|---|---|
| Min | Max | Median | |
| 8 | Heavy Atoms count | 22 | 18 |
| 56 | MW | 300 | 264 |
| -1.7 | SlogP | 3.0 | 2.1 |
| 0 | HBA count | 3 | 3 |
| 0 | HBD count | 3 | 1 |
| 0 | RB count | 3 | 3 |
| 0 | fsp3 | 0.9 | 0.4 |
| 4 | TPSA | 95 | 50 |
| 0 | Rings count | 5 | 2 |
