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Chemical Structure| 1557337-03-7 Chemical Structure| 1557337-03-7

Structure of Spire2-FMN2 interaction-IN-1
CAS No.: 1557337-03-7

Chemical Structure| 1557337-03-7

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Kitel, Radoslaw ; Surmiak, Ewa ; Borggrafe, Jan ; Kalinowska-Tluscik, Justyna ; Golik, Przemyslaw ; Czub, Miroslawa , et al.

Abstract: Here, we report the fragment-based drug discovery of potent and selective fragments that disrupt the Spire2-FMN2 but not the Spire1-FMN2 interaction. Hit fragments were identified in a differential scanning fluorimetry-based screen of an inhouse library of 755 compounds and subsequently validated in multiple orthogonal biophys. assays, including fluorescence polarization, microscale thermophoresis, and 1H-15N HSQC NMR. Extensive structure-activity relationships combined with mol. docking followed by chem. optimization led to the discovery of compound 13, which exhibits micromolar potency and high ligand efficiency (LE = 0.38). Therefore, this fragment represents a validated starting point for the future development of selective chem. probes targeting the Spire2-FMN2 interaction.

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Product Details of [ Spire2-FMN2 interaction-IN-1 ]

CAS No. :1557337-03-7
Formula : C11H12FN3
M.W : 205.23
SMILES Code : FC=1C=CC=2C(=NC=CC2NCCN)C1

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