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TitleDiscovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 3419-3424, Year 2018
Publish dateMay 22, 2018 (structure data deposition date)
AuthorsCaldwell, R. / Liu-Bujalski, L. / Qiu, H. / Mochalkin, I. / Jones, R. / Neagu, C. / Goutopoulos, A. / Grenningloh, R. / Johnson, T. / Sherer, B. ...Caldwell, R. / Liu-Bujalski, L. / Qiu, H. / Mochalkin, I. / Jones, R. / Neagu, C. / Goutopoulos, A. / Grenningloh, R. / Johnson, T. / Sherer, B. / Gardberg, A. / Follis, A.V. / Morandi, F. / Head, J.
External linksBioorg. Med. Chem. Lett. / PubMed:30290988
MethodsX-ray diffraction
Resolution1.1 - 1.3 Å
Structure data

PDB-6di0:
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-6di1:
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

Chemicals

ChemComp-GJG:
6-(cyclohexylamino)pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-GJD:
4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / LEAD OPTIMIZATION / FRAGMENT SCREENING BY X-RAY / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex

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