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TitleKinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 17, Page 5677-5682, Year 2007
Publish dateMay 29, 2007 (structure data deposition date)
AuthorsRoecker, A.J. / Coleman, P.J. / Mercer, S.P. / Schreier, J.D. / Buser, C.A. / Walsh, E.S. / Hamilton, K. / Lobell, R.B. / Tao, W. / Diehl, R.E. ...Roecker, A.J. / Coleman, P.J. / Mercer, S.P. / Schreier, J.D. / Buser, C.A. / Walsh, E.S. / Hamilton, K. / Lobell, R.B. / Tao, W. / Diehl, R.E. / South, V.J. / Davide, J.P. / Kohl, N.E. / Yan, Y. / Kuo, L.C. / Li, C. / Fernandez-Metzler, C. / Mahan, E.A. / Prueksaritanont, T. / Hartman, G.D.
External linksBioorg. Med. Chem. Lett. / PubMed:17766111
MethodsX-ray diffraction
Resolution2.5 - 3 Å
Structure data

PDB-2q2y:
Crystal Structure of KSP in complex with Inhibitor 1
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2q2z:
Crystal Structure of KSP in Complex with Inhibitor 22
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-MKR:
1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE

ChemComp-HOH:
WATER

ChemComp-MKK:
1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / KSP / KSP-inhibitor complex

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