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TitleIdentification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 6352-6356, Year 2008
Publish dateOct 1, 2008 (structure data deposition date)
AuthorsKopecky, D.J. / Hao, X. / Chen, Y. / Fu, J. / Jiao, X. / Jaen, J.C. / Cardozo, M.G. / Liu, J. / Wang, Z. / Walker, N.P. ...Kopecky, D.J. / Hao, X. / Chen, Y. / Fu, J. / Jiao, X. / Jaen, J.C. / Cardozo, M.G. / Liu, J. / Wang, Z. / Walker, N.P. / Wesche, H. / Li, S. / Farrelly, E. / Xiao, S.H. / Kayser, F.
External linksBioorg. Med. Chem. Lett. / PubMed:18993068
MethodsX-ray diffraction
Resolution2 - 2.3 Å
Structure data

PDB-3eqp:
Crystal Structure of Ack1 with compound T95
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3eqr:
Crystal Structure of Ack1 with compound T74
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-T95:
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-T74:
N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ack1 / Alternative splicing / ATP-binding / Cell membrane / Kinase / Magnesium / Membrane / Metal-binding / Nucleotide-binding / Phosphoprotein / Polymorphism / SH3 domain / Tyrosine-protein kinase

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