This probe is available from Sigma, Tocris and Cayman Chemical.
| Probe | Negative control | |
 |
|  |
BAY-6035 |
| BAY-444 |
A collaboration between Bayer AG and the SGC has resulted in the discovery of BAY-6035, a potent, peptide-competitive chemical probe for SMYD3. BAY-6035 has a unique chemotype relative to the published SMYD3 inhibitor, EPZ031686. BAY-6035 inhibits in vitro methylation of MEKK2 peptide with IC50 = 88 nM and has more than 100-fold selectivity over other histone methyltransferases. BAY-6035 inhibits the methylation of MEKK2 in cells with IC50 = 70 nM. A control compound, BAY-444, has also been developed. BAY-444 inhibits the in vitro methylation of MEKK2 with IC50 = 23 micromolar.
| Probe | Negative control | |
|
| |
BAY-6035 |
| BAY-444 |
| Physical and chemical properties for BAY-6035 | |
| Molecular weight | 396.2 |
| Molecular formula | C22H28N4O3 |
| IUPAC name | 6-((3-aza-bicyclo[3.1.0]hexan-3-yl)-formyl)-10-((2-cyclopropyl-ethylamino)-formyl)-5-methyl-2,6-diaza-bicyclo[5.4.0]undeca-1(7),8,10-trien-3-one |
| MollogP | 2.011 |
| PSA | 66.79 |
| No. of chiral centres | 3 |
| No. of rotatable bonds | 7 |
| No. of hydrogen bond acceptors | 6 |
| No. of hydrogen bond donors | 2 |
| Physical and chemical properties for BAY-444 (Negative Control) | |
| Molecular weight | 410.2 |
| Molecular formula | C23H30N4O3 |
| IUPAC name | 6-((3-aza-bicyclo[3.1.0]hexan-3-yl)-formyl)-10-(((2-cyclopropyl-ethyl)-methyl-amino)-formyl)-5-methyl-2,6-diaza-bicyclo[5.4.0]undeca-1(7),8,10-trien-3-one |
| MollogP | 2.208 |
| PSA | 58.66 |
| No. of chiral centres | 3 |
| No. of rotatable bonds | 7 |
| No. of hydrogen bond acceptors | 6 |
| No. of hydrogen bond donors | 1 |