Aside of NMR, X-ray crystallography is a technique that is often used to determine/prove the interaction of the molecule with target protein. Fragments for this type of screening are brominated small molecules as Bromine atom causes anomalous diffraction of the X-rays and can be clearly detected in the crystal of protein.
Heavy fragments is one of two Chemspace element-focused libraries. Compounds in this set contain one Bromine or one Iodine atom and are free of PAINS and toxic moieties. Apart from this, we limited the number of Chlorine atoms to less or equal than one.
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| PhysChem Profile | |||
|---|---|---|---|
| Min | Max | Median | |
| 8 | Heavy Atoms count | 17 | 15 |
| 172 | MW | 300 | 270 |
| 0 | SlogP | 3 | 2.2 |
| 0 | HBA count | 3 | 2 |
| 0 | HBD count | 3 | 1 |
| 0 | RB count | 3 | 2 |
| 0 | fsp3 | 0.7 | 0.3 |
| 0 | TPSA | 97 | 45 |
| 1 | Rings count | 3 | 2 |
