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TitleDiazinones as P2 replacements for pyrazole-based cathepsin S inhibitors
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 4060-4064, Year 2010
Publish dateAug 4, 2017 (structure data deposition date)
AuthorsAmeriks, M.K. / Bembenek, S.D. / Burdett, M.T. / Choong, I.C. / Edwards, J.P. / Gebauer, D. / Gu, Y. / Karlsson, L. / Purkey, H.E. / Staker, B.L. ...Ameriks, M.K. / Bembenek, S.D. / Burdett, M.T. / Choong, I.C. / Edwards, J.P. / Gebauer, D. / Gu, Y. / Karlsson, L. / Purkey, H.E. / Staker, B.L. / Sun, S. / Thurmond, R.L. / Zhu, J.
External linksBioorg. Med. Chem. Lett. / PubMed:20541404
MethodsX-ray diffraction
Resolution1.796 - 2.25 Å
Structure data

PDB-5qbv:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.796 Å

PDB-5qby:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-N2D:
N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide

ChemComp-HOH:
WATER

ChemComp-N2A:
N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / D3R / Cathepsin S / Ligand Docking

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