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TitleDiscovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 4908-4913, Year 2017
Publish dateJun 21, 2017 (structure data deposition date)
AuthorsBhide, R.S. / Keon, A. / Weigelt, C. / Sack, J.S. / Schmidt, R.J. / Lin, S. / Xiao, H.Y. / Spergel, S.H. / Kempson, J. / Pitts, W.J. ...Bhide, R.S. / Keon, A. / Weigelt, C. / Sack, J.S. / Schmidt, R.J. / Lin, S. / Xiao, H.Y. / Spergel, S.H. / Kempson, J. / Pitts, W.J. / Carman, J. / Poss, M.A.
External linksBioorg. Med. Chem. Lett. / PubMed:28947151
MethodsX-ray diffraction
Resolution2.25 - 2.9 Å
Structure data

PDB-5w84:
CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4)
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-5w85:
CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9)
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5w86:
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 7)
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-9YY:
4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-9YS:
6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide

ChemComp-9YV:
4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide

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

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