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TitleDiscovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 358-364, Year 2020
Publish dateOct 24, 2019 (structure data deposition date)
AuthorsFarand, J. / Kropf, J.E. / Blomgren, P. / Xu, J. / Schmitt, A.C. / Newby, Z.E. / Wang, T. / Murakami, E. / Barauskas, O. / Sudhamsu, J. ...Farand, J. / Kropf, J.E. / Blomgren, P. / Xu, J. / Schmitt, A.C. / Newby, Z.E. / Wang, T. / Murakami, E. / Barauskas, O. / Sudhamsu, J. / Feng, J.Y. / Niedziela-Majka, A. / Schultz, B.E. / Schwartz, K. / Viatchenko-Karpinski, S. / Kornyeyev, D. / Kashishian, A. / Fan, P. / Chen, X. / Lansdon, E.B. / Ports, M.O. / Currie, K.S. / Watkins, W.J. / Notte, G.T.
External linksAcs Med. Chem. Lett. / PubMed:32184970
MethodsX-ray diffraction
Resolution1.47028917623 - 1.95032907402 Å
Structure data

PDB-6us2:
MTH1 in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.80012657096 Å

PDB-6us3:
MTH1 in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.47028917623 Å

PDB-6us4:
MTH1 in complex with compound 32
Method: X-RAY DIFFRACTION / Resolution: 1.95032907402 Å

Chemicals

ChemComp-S3O:
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide

ChemComp-HOH:
WATER

ChemComp-8JF:
N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide

ChemComp-GN6:
5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Hydrolase / NUDT1 / Nudix hydrolase / inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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