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Structure paper

TitleThe Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 6523-6540, Year 2012
Publish dateJun 20, 2012 (structure data deposition date)
AuthorsLewis, R.T. / Bode, C.M. / Choquette, D.M. / Potashman, M. / Romero, K. / Stellwagen, J.C. / Teffera, Y. / Moore, E. / Whittington, D.A. / Chen, H. ...Lewis, R.T. / Bode, C.M. / Choquette, D.M. / Potashman, M. / Romero, K. / Stellwagen, J.C. / Teffera, Y. / Moore, E. / Whittington, D.A. / Chen, H. / Epstein, L.F. / Emkey, R. / Andrews, P.S. / Yu, V.L. / Saffran, D.C. / Xu, M. / Drew, A. / Merkel, P. / Szilvassy, S. / Brake, R.L.
External linksJ. Med. Chem. / PubMed:22734674
MethodsX-ray diffraction
Resolution1.7 - 2 Å
Structure data

PDB-4fob:
Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4foc:
Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4fod:
Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-0US:
N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide

ChemComp-HOH:
WATER

ChemComp-0UU:
methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate

ChemComp-0UV:
4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTransferase/Inhibitor / receptor tyrosine kinase / inhibitor / crizotinib / neuroblastoma / CD246 / phosphotransferase / NPM-ALK / EML4-ALK / in situ proteolysis / Transferase-Inhibitor complex

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