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.
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- Fòrmula: C22H18N4O5
- Peso molecular:418.40
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Almacenamiento:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Chemical Information
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Actividad biológica
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.
Chemical Information
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Peso molecular 418.40
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Fòrmula C22H18N4O5
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SMILES
O=C(O)C1=CC=C(C(N2CCC3=C(C2)C(OC4=C3C=CC=C4)=O)=O)C=C1C5CN=NN5
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Envío
Room temperature in continental US; may vary elsewhere.
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Almacenamiento
Please store the product under the recommended conditions in the Certificate of Analysis.
Pureza y Documentación
Referencias
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
MTHFD2-IN-2 Related Classifications
HY-149826 Related Classifications
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