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TitleHit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127602-127602, Year 2020
Publish dateSep 23, 2020 (structure data deposition date)
AuthorsXu, G. / Gaul, M.D. / Liu, Z. / DesJarlais, R.L. / Qi, J. / Wang, W. / Krosky, D. / Petrounia, I. / Milligan, C.M. / Hermans, A. ...Xu, G. / Gaul, M.D. / Liu, Z. / DesJarlais, R.L. / Qi, J. / Wang, W. / Krosky, D. / Petrounia, I. / Milligan, C.M. / Hermans, A. / Lu, H.R. / Huang, D.Z. / Xu, J.Z. / Spurlino, J.C.
External linksBioorg. Med. Chem. Lett. / PubMed:33038544
MethodsX-ray diffraction
Resolution2.539 - 2.60608692764 Å
Structure data

PDB-7k7l:
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Method: X-RAY DIFFRACTION / Resolution: 2.539 Å

PDB-7k7z:
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Method: X-RAY DIFFRACTION / Resolution: 2.60608692764 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-W4D:
3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

ChemComp-W4G:
3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / TRANSFERASE/INHIBITOR / serine/threonine protein kinase / TRANSFERASE-INHIBITOR complex

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