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TitleAn AI-based approach accelerates the discovery of protein-protein interaction modulators targeting NCS-1.
Journal, issue, pagesEur. J. Med. Chem., Vol. 309, Page 118739-118739, Year 2026
Publish dateOct 17, 2025 (structure data deposition date)
AuthorsGonzalez-Garcia, E. / Miro-Rodriguez, C. / Ulzurrun, E. / Toledano, O. / Perez-Suarez, S. / Aguado, L. / Sanchez-Barrena, M.J. / Mansilla, A. / Naveiro, R. / Campillo, N.E.
External linksEur. J. Med. Chem. / PubMed:41785832
MethodsX-ray diffraction
Resolution1.91 Å
Structure data

PDB-9t0h:
NCS-1 bound to a FDA-approved drug
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

ChemComp-H9F:
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol / inhibitor*YM

ChemComp-EOH:
ETHANOL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsMETAL BINDING PROTEIN / Complex / modulator

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