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TitleDiscovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 1518-1523, Year 2019
Publish dateOct 2, 2019 (structure data deposition date)
AuthorsHaffner, C.D. / Charnley, A.K. / Aquino, C.J. / Casillas, L. / Convery, M.A. / Cox, J.A. / Elban, M.A. / Goodwin, N.C. / Gough, P.J. / Haile, P.A. ...Haffner, C.D. / Charnley, A.K. / Aquino, C.J. / Casillas, L. / Convery, M.A. / Cox, J.A. / Elban, M.A. / Goodwin, N.C. / Gough, P.J. / Haile, P.A. / Hughes, T.V. / Knapp-Reed, B. / Kreatsoulas, C. / Lakdawala, A.S. / Li, H. / Lian, Y. / Lipshutz, D. / Mehlmann, J.F. / Ouellette, M. / Romano, J. / Shewchuk, L. / Shu, A. / Votta, B.J. / Zhou, H. / Bertin, J. / Marquis, R.W.
External linksAcs Med. Chem. Lett. / PubMed:31749904
MethodsX-ray diffraction
Resolution2.53 - 2.94 Å
Structure data

PDB-6sze:
RIP2 Kinase Catalytic Domain complex with 5-Amino-1-Phenylpyrazole-4-Carboxamide.
Method: X-RAY DIFFRACTION / Resolution: 2.94 Å

PDB-6szj:
RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide.
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

PDB-6ul8:
RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

Chemicals

ChemComp-M2B:
5-Amino-1-Phenylpyrazole-4-Carboxamide

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-M5W:
5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide

ChemComp-Q9J:
(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Fragment Based Drug Design (FBDD) / Receptor interacting protein 2 kinase / RIPK2 / RIP2K / RIP2 / Structure based drug design (SBDD) / Kinase

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