MTHFD2-IN-2 

MTHFD2-IN-2 is a selective MTHFD2 inhibitor with poor binding to MTHFD1. MTHFD2-IN-2 binds to the MTHFD2 substrate binding site, forming π-π stacking with Tyr84, hydrogen bond/salt-bridge contacts with Arg43 and Asn87, and lipophilic interactions with Ile276. MTHFD2-IN-2 exhibits predicted anticancer activity. MTHFD2-IN-2 can be used for the research of cancer^[1].

MTHFD2^[1]

MTHFD2-IN-2 (compound 13) binds selectively to the substrate binding site of MTHFD2, with a docking score of -9.4 kcal/mol and a MM-GBSA binding free energy of -70.23 kcal/mol, forming key interactions with selectivity-driving residues Arg43 and Asn87^[1].
MTHFD2-IN-2 binds poorly to the substrate binding site of MTHFD1, with a docking score of -6.5 kcal/mol and a MM-GBSA binding free energy of -51.07 kcal/mol, lacking interactions with key selectivity residues and showing high ligand instability^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

418.40

C₂₂H₁₈N₄O₅

O=C(O)C1=CC=C(C(N2CCC3=C(C2)C(OC4=C3C=CC=C4)=O)=O)C=C1C5CN=NN5

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• [1]. Jha V, et al.. Binding Analysis and Structure-Based Design of Tricyclic Coumarin-Derived MTHFD2 Inhibitors as Anticancer Agents: Insights from Computational Modeling. ACS omega. 2023 Apr 25;8(16):14440-14458.  [Content Brief]