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TitleDiscovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 2227-2245, Year 2018
Publish dateApr 7, 2017 (structure data deposition date)
AuthorsCrawford, J.J. / Johnson, A.R. / Misner, D.L. / Belmont, L.D. / Castanedo, G. / Choy, R. / Coraggio, M. / Dong, L. / Eigenbrot, C. / Erickson, R. ...Crawford, J.J. / Johnson, A.R. / Misner, D.L. / Belmont, L.D. / Castanedo, G. / Choy, R. / Coraggio, M. / Dong, L. / Eigenbrot, C. / Erickson, R. / Ghilardi, N. / Hau, J. / Katewa, A. / Kohli, P.B. / Lee, W. / Lubach, J.W. / McKenzie, B.S. / Ortwine, D.F. / Schutt, L. / Tay, S. / Wei, B. / Reif, K. / Liu, L. / Wong, H. / Young, W.B.
External linksJ. Med. Chem. / PubMed:29457982
MethodsX-ray diffraction
Resolution1.59 Å
Structure data

PDB-5vfi:
Bruton's tyrosine kinase (BTK) with GDC-0853
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

Chemicals

ChemComp-9AJ:
2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / protein kinase inhibitor / Transferase-Transferase Inhibitor complex

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