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TitleFragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7008-7032, Year 2020
Publish dateDec 13, 2019 (structure data deposition date)
AuthorsHansen, B.B. / Jepsen, T.H. / Larsen, M. / Sindet, R. / Vifian, T. / Burhardt, M.N. / Larsen, J. / Seitzberg, J.G. / Carnerup, M.A. / Jerre, A. ...Hansen, B.B. / Jepsen, T.H. / Larsen, M. / Sindet, R. / Vifian, T. / Burhardt, M.N. / Larsen, J. / Seitzberg, J.G. / Carnerup, M.A. / Jerre, A. / Molck, C. / Lovato, P. / Rai, S. / Nasipireddy, V.R. / Ritzen, A.
External linksJ. Med. Chem. / PubMed:32462873
MethodsX-ray diffraction
Resolution1.99 - 2.87 Å
Structure data

PDB-6tpd:
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-6tpe:
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Method: X-RAY DIFFRACTION / Resolution: 2.87 Å

PDB-6tpf:
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

Chemicals

ChemComp-QZ8:
3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one

ChemComp-HOH:
WATER

ChemComp-NTW:
2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile

ChemComp-NTQ:
(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Complex / JANUS KINASE / PROTEROS BIOSTRUCTURES GMBH

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