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.
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- Formule: C24H21NO6
- Masse moléculaire:419.43
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Stockage:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Activité biologique
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Chemical Information
- Pureté et documentation
- Références
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Help & FAQs
Activité biologique
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.
Chemical Information
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Masse moléculaire 419.43
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Formule C24H21NO6
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SMILES
O=C(C1=CC=C(C=C1)C(N2CCC3=C(C(OC4=C3C=CC=C4C5CC(C5)O)=O)C2)=O)O
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Livraison
Room temperature in continental US; may vary elsewhere.
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Stockage
Please store the product under the recommended conditions in the Certificate of Analysis.
Pureté et documentation
Références
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
MTHFD2-IN-1 Related Classifications
HY-149825 Related Classifications
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