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TitleDiscovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Journal, issue, pagesChemmedchem, Vol. 16, Page 3653-3662, Year 2021
Publish dateJun 22, 2021 (structure data deposition date)
AuthorsQiu, H. / Ali, Z. / Bowlan, J. / Caldwell, R. / Gardberg, A. / Glaser, N. / Goutopoulos, A. / Head, J. / Johnson, T. / Maurer, C. ...Qiu, H. / Ali, Z. / Bowlan, J. / Caldwell, R. / Gardberg, A. / Glaser, N. / Goutopoulos, A. / Head, J. / Johnson, T. / Maurer, C. / Georgi, K. / Grenningloh, R. / Fang, Z. / Morandi, F. / Rohdich, F. / Schmidt, R. / Follis, A.V. / Sherer, B.
External linksChemmedchem / PubMed:34582626
MethodsX-ray diffraction
Resolution1.52 - 1.94 Å
Structure data

PDB-7r60:
BTK in complex with 18A
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7r61:
BTK in complex with 25A
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

Chemicals

ChemComp-2IE:
2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-2IJ:
5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / Kinase / Kinase inhibitor / TRANSFERASE / TRANSFERASE-INHIBITOR complex

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