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TitleDiscovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 11061-11073, Year 2018
Publish dateDec 12, 2018 (structure data deposition date)
AuthorsBarton, N. / Convery, M. / Cooper, A.W.J. / Down, K. / Hamblin, J.N. / Inglis, G. / Peace, S. / Rowedder, J. / Rowland, P. / Taylor, J.A. / Wellaway, N.
External linksJ. Med. Chem. / PubMed:30532965
MethodsX-ray diffraction
Resolution2.03 - 2.48 Å
Structure data

PDB-6q6y:
PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-6q73:
PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-6q74:
PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

Chemicals

ChemComp-HKQ:
~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-HKK:
~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide

ChemComp-HKN:
~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / PI3 Kinase Delta / Complex / Structure based design

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