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TitleDiscovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 4915-4935, Year 2019
Publish dateJul 6, 2018 (structure data deposition date)
AuthorsFushimi, M. / Fujimori, I. / Wakabayashi, T. / Hasui, T. / Kawakita, Y. / Imamura, K. / Kato, T. / Murakami, M. / Ishii, T. / Kikko, Y. ...Fushimi, M. / Fujimori, I. / Wakabayashi, T. / Hasui, T. / Kawakita, Y. / Imamura, K. / Kato, T. / Murakami, M. / Ishii, T. / Kikko, Y. / Kasahara, M. / Nakatani, A. / Hiura, Y. / Miyamoto, M. / Saikatendu, K. / Zou, H. / Lane, S.W. / Lawson, J.D. / Imoto, H.
External linksJ. Med. Chem. / PubMed:31009559
MethodsX-ray diffraction
Resolution2.303 - 2.799 Å
Structure data

PDB-6e0r:
hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
Method: X-RAY DIFFRACTION / Resolution: 2.303 Å

PDB-6ebw:
hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone
Method: X-RAY DIFFRACTION / Resolution: 2.455 Å

PDB-6edl:
hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine
Method: X-RAY DIFFRACTION / Resolution: 2.799 Å

Chemicals

ChemComp-HKJ:
N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

ChemComp-HOH:
WATER

ChemComp-J3Y:
[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone

ChemComp-J4M:
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / Inhibitor / complex / kinase / sbdd / TRANSFERASE/INHIBITOR / TRANSFERASE-INHIBITOR complex

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