This probe is available from Tocris, and Sigma
The probe and its negative control are also available from opnMe.com.
The control may be requested by clicking here.
A collaboration between Boehringer Ingelheim and the SGC has resulted in the discovery of BI-9321, a potent and selective antagonist of the PWWP1 domain of NSD3. BI-9321 binds to the PWWP1 domain of NSD3 with a Kd of 166 nM by SPR and is selective over other PWWP domains including NSD2-PWWP1 and NSD3-PWWP2. BI-9321 antagonizes the interaction of H3 with NSD3-PWWP1 in U2OS cells as measured by NanoBRET with IC50 of 1.2 µM. A closely-related compound, BI-9466 is 200-fold less active and is a recommended negative control. Both compounds should be used in parallel in a dose response range between 0.1 and 20µM.
Data relating to the discovery of this probe is being prepared for publication. In the meantime, in order to facilitate research by the community we are making this compound available through this website.
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| Physical and chemical properties for BI-9321 | |
| Molecular weight | 360.2 |
| Molecular formula | C22H21FN4 |
| IUPAC name | 4-(4-(amino-methyl)-2,6-dimethyl-phenyl)-5-(9-fluoro-2-aza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-5-yl)-1-methyl-1H-imidazole |
| MollogP | 3.337 |
| PSA | 41.44 |
| No. of chiral centres | 0 |
| No. of rotatable bonds | 3 |
| No. of hydrogen bond acceptors | 3 |
| No. of hydrogen bond donors | 2 |
| Physical and chemical properties for BI-9466 (Negative Control) | |
| Molecular weight | 295.2 |
| Molecular formula | C17H21N5 |
| IUPAC name | 5-(5-(4-(amino-methyl)-2,6-dimethyl-phenyl)-3-methyl-3H-imidazol-4-yl)-1-methyl-1H-imidazole |
| MollogP | 0.7975 |
| PSA | 43.92 |
| No. of chiral centres | 0 |
| No. of rotatable bonds | 3 |
| No. of hydrogen bond acceptors | 3 |
| No. of hydrogen bond donors | 2 |
SMILES:
BI-9321: Cc1cc(CN)cc(C)c1c1c(c2ccnc3cc(ccc23)F)n(C)cn1
BI-9466: Cc1cc(CN)cc(C)c1c1c(c2cncn2C)n(C)cn1
InChI:
BI-9321: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3
BI-9466: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3
InChIKey:
BI-9321: WOAOENGFAAUUGT-UHFFFAOYSA-N
BI-9466: SFZHMKDAVPIXRB-UHFFFAOYSA-N
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