MTHFD2-IN-1 

MTHFD2-IN-1 is a MTHFD2 inhibitor with selectivity for MTHFD2 binding over MTHFD1. MTHFD2-IN-1 binds to the substrate-binding site of MTHFD2 and interacts with Arg43, Asn87, Lys88, Gln132, Gly310 and Tyr84. MTHFD2-IN-1 can be used in cancer-related research^[1].

MTHFD2^[1]

MTHFD2-IN-1 (compound 12) selectively binds to the MTHFD2 enzyme substrate binding site with a docking score of -9.0 kcal/mol and a calculated binding free energy of -75.94 kcal/mol, forming stable interactions with key selectivity-determining residues including Asn87, Lys88, and Tyr84^[1].
MTHFD2-IN-1 binds poorly to the MTHFD1 enzyme substrate binding site with a docking score of -5.8 kcal/mol and a calculated binding free energy of -56.84 kcal/mol, lacking interactions with key MTHFD1 residues and confirming selective binding for MTHFD2^[1].

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

419.43

C₂₄H₂₁NO₆

O=C(C1=CC=C(C=C1)C(N2CCC3=C(C(OC4=C3C=CC=C4C5CC(C5)O)=O)C2)=O)O

Room temperature in continental US; may vary elsewhere.

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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]