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TitleFragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 379-, Year 2009
Publish dateOct 17, 2008 (structure data deposition date)
AuthorsHoward, S. / Berdini, V. / Boulstridge, J.A. / Carr, M.G. / Cross, D.M. / Curry, J. / Devine, L.A. / Early, T.R. / Fazal, L. / Gill, A.L. ...Howard, S. / Berdini, V. / Boulstridge, J.A. / Carr, M.G. / Cross, D.M. / Curry, J. / Devine, L.A. / Early, T.R. / Fazal, L. / Gill, A.L. / Heathcote, M. / Maman, S. / Matthews, J.E. / Mcmenamin, R.L. / Navarro, E.F. / O'Brien, M.A. / O'Reilly, M. / Rees, D.C. / Reule, M. / Tisi, D. / Williams, G. / Vinkovic, M. / Wyatt, P.G.
External linksJ. Med. Chem. / PubMed:19143567
MethodsX-ray diffraction
Resolution2.15 - 3.24 Å
Structure data

PDB-2w1c:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.24 Å

PDB-2w1d:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.97 Å

PDB-2w1e:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.93 Å

PDB-2w1f:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-2w1g:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

PDB-2w1h:
Fragment-Based Discovery of the Pyrazol-4-yl urea (AT9283), a Multi- targeted Kinase Inhibitor with Potent Aurora Kinase Activity
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-2w1i:
Structure determination of Aurora Kinase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-L0C:
4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM

ChemComp-L0D:
2-(1H-pyrazol-3-yl)-1H-benzimidazole

ChemComp-L0E:
4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM

ChemComp-HOH:
WATER

ChemComp-L0F:
N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE

ChemComp-L0G:
2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM

ChemComp-L0I:
4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CANCER / AURORA / KINASE / INHIBITOR / NUCLEOTIDE-BINDING / SERINE/THREONINE-PROTEIN KINASE / ATP-BINDING / POLYMORPHISM / PHOSPHOPROTEIN / CELL CYCLE / STRUCTURE BASED DRUG DESIGN / MITOSIS / CELL DIVISION / FRAGMENT SCREENING / CHROMOSOMAL REARRANGEMENT / TYROSINE-PROTEIN KINASE / PROTO-ONCOGENE / DISEASE MUTATION / SH2 DOMAIN / MEMBRANE

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