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TitleDiscovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 1856-1863, Year 2015
Publish dateMar 10, 2014 (structure data deposition date)
AuthorsSivaprakasam, P. / Han, X. / Civiello, R.L. / Jacutin-Porte, S. / Kish, K. / Pokross, M. / Lewis, H.A. / Ahmed, N. / Szapiel, N. / Newitt, J.A. ...Sivaprakasam, P. / Han, X. / Civiello, R.L. / Jacutin-Porte, S. / Kish, K. / Pokross, M. / Lewis, H.A. / Ahmed, N. / Szapiel, N. / Newitt, J.A. / Baldwin, E.T. / Xiao, H. / Krause, C.M. / Park, H. / Nophsker, M. / Lippy, J.S. / Burton, C.R. / Langley, D.R. / Macor, J.E. / Dubowchik, G.M.
External linksBioorg. Med. Chem. Lett. / PubMed:25845281
MethodsX-ray diffraction
Resolution2.033 - 2.711 Å
Structure data

PDB-4ptc:
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
Method: X-RAY DIFFRACTION / Resolution: 2.711 Å

PDB-4pte:
Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b
Method: X-RAY DIFFRACTION / Resolution: 2.033 Å

PDB-4ptg:
Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b
Method: X-RAY DIFFRACTION / Resolution: 2.361 Å

Chemicals

ChemComp-2WE:
2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-2WF:
N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide

ChemComp-2WG:
2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / Serine/threonine kinase / transferase-transferase inhibitor complex

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