MTHFD2-IN-3 

MTHFD2-IN-3 is a selective inhibitor of MTHFD2. MTHFD2-IN-3 binds to the substrate-binding site of MTHFD2, forms hydrogen bonds with Arg43, Lys88, Gln132, Asn87 and Gly310, and undergoes π-π stacking with Tyr84. MTHFD2-IN-3 can be used in cancer-related research^[1].

MTHFD2^[1]

MTHFD2-IN-3 (compound 10) binds potently and selectively to the substrate binding site of purified MTHFD2, with a Glide docking score of -9.0 kcal/mol and an MM-GBSA binding free energy of -76.20 kcal/mol, forming stable interactions with key selectivity-driving residues Arg43 and Asn87^[1].
MTHFD2-IN-3 binds weakly to the substrate binding site of purified MTHFD1, with a Glide docking score of -5.3 kcal/mol and an MM-GBSA binding free energy of -36.56 kcal/mol, lacking stable interactions with key residues and demonstrating high dynamic instability^[1].

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

441.45

C₂₂H₁₉NO₇S

CS(=O)(CC1=CC=CC2=C1OC(C3=C2CCN(C3)C(C4=CC=C(C=C4)C(O)=O)=O)=O)=O

Room temperature in continental US; may vary elsewhere.

Please store the product under the recommended conditions in the Certificate of Analysis.

• [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]