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TitleFlipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 1280-1287, Year 2007
Publish dateJan 12, 2007 (structure data deposition date)
AuthorsAronov, A.M. / Baker, C. / Bemis, G.W. / Cao, J. / Chen, G. / Ford, P.J. / Germann, U.A. / Green, J. / Hale, M.R. / Jacobs, M. ...Aronov, A.M. / Baker, C. / Bemis, G.W. / Cao, J. / Chen, G. / Ford, P.J. / Germann, U.A. / Green, J. / Hale, M.R. / Jacobs, M. / Janetka, J.W. / Maltais, F. / Martinez-Botella, G. / Namchuk, M.N. / Straub, J. / Tang, Q. / Xie, X.
External linksJ. Med. Chem. / PubMed:17300186
MethodsX-ray diffraction
Resolution2 - 2.6 Å
Structure data

PDB-2ojg:
Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-2oji:
Crystal structure of ERK2 in complex with N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-2ojj:
Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-2ok1:
Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-19A:
N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-33A:
N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

ChemComp-82A:
(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase inhibitor

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