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Structure paper

TitleStructure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 2590-2594, Year 2013
Publish dateNov 13, 2012 (structure data deposition date)
AuthorsHuang, X. / Cheng, C.C. / Fischmann, T.O. / Duca, J.S. / Richards, M. / Tadikonda, P.K. / Reddy, P.A. / Zhao, L. / Arshad Siddiqui, M. / Parry, D. ...Huang, X. / Cheng, C.C. / Fischmann, T.O. / Duca, J.S. / Richards, M. / Tadikonda, P.K. / Reddy, P.A. / Zhao, L. / Arshad Siddiqui, M. / Parry, D. / Davis, N. / Seghezzi, W. / Wiswell, D. / Shipps, G.W.
External linksBioorg. Med. Chem. Lett. / PubMed:23535330
MethodsX-ray diffraction
Resolution1.399 - 1.7 Å
Structure data

PDB-4hyh:
X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4hyi:
X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain
Method: X-RAY DIFFRACTION / Resolution: 1.399 Å

Chemicals

ChemComp-1AM:
2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-1AO:
2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / SERINE/THREONINE-PROTEIN KINASE CHK1 INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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