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TitleStructure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
Journal, issue, pagesJ. Med. Chem., Vol. 51, Page 1637-1648, Year 2008
Publish dateJan 16, 2008 (structure data deposition date)
AuthorsMartin, M.W. / Newcomb, J. / Nunes, J.J. / Boucher, C. / Chai, L. / Epstein, L.F. / Faust, T. / Flores, S. / Gallant, P. / Gore, A. ...Martin, M.W. / Newcomb, J. / Nunes, J.J. / Boucher, C. / Chai, L. / Epstein, L.F. / Faust, T. / Flores, S. / Gallant, P. / Gore, A. / Gu, Y. / Hsieh, F. / Huang, X. / Kim, J.L. / Middleton, S. / Morgenstern, K. / Oliveira-dos-Santos, A. / Patel, V.F. / Powers, D. / Rose, P. / Tudor, Y. / Turci, S.M. / Welcher, A.A. / Zack, D. / Zhao, H. / Zhu, L. / Zhu, X. / Ghiron, C. / Ermann, M. / Johnston, D. / Saluste, C.G.
External linksJ. Med. Chem. / PubMed:18278858
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-3bym:
X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3byo:
X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-AM0:
N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine

ChemComp-HOH:
WATER

ChemComp-AM9:
6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Lck / kinase domain / Alternative splicing / ATP-binding / Chromosomal rearrangement / Cytoplasm / Disease mutation / Host-virus interaction / Lipoprotein / Membrane / Myristate / Nucleotide-binding / Palmitate / Phosphoprotein / Proto-oncogene / SH2 domain / SH3 domain / Tyrosine-protein kinase

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