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TitleDiscovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 12893-12902, Year 2021
Publish dateJun 6, 2021 (structure data deposition date)
AuthorsSabat, M. / Dougan, D.R. / Knight, B. / Lawson, J.D. / Scorah, N. / Smith, C.R. / Taylor, E.R. / Vu, P. / Wyrick, C. / Wang, H. ...Sabat, M. / Dougan, D.R. / Knight, B. / Lawson, J.D. / Scorah, N. / Smith, C.R. / Taylor, E.R. / Vu, P. / Wyrick, C. / Wang, H. / Balakrishna, D. / Hixon, M. / Madakamutil, L. / McConn, D.
External linksJ. Med. Chem. / PubMed:34448571
MethodsX-ray diffraction
Resolution1.25 - 1.85 Å
Structure data

PDB-7n5o:
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7n5r:
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7n5x:
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7n5y:
Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-IMD:
IMIDAZOLE

ChemComp-PGO:
S-1,2-PROPANEDIOL

ChemComp-0BQ:
5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

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

ChemComp-0UW:
5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

ChemComp-0GW:
5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

ChemComp-0CI:
5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / cytoplasmic tyrosine kinase / transcriptional regulation / nuclear factor-kappaB / TRANSFERASE / TRANSFERASE-TRANSFERASE inhibitor complex

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