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TitleDiscovery of Orally Efficacious Bridged Piperazines as smTNF Modulators.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 14357-14383, Year 2025
Publish dateMay 8, 2025 (structure data deposition date)
AuthorsBian, Z. / Schmidt, R.G. / Wilson, N.S. / Duignan, D.B. / Breinlinger, E. / Dombrowski, A.W. / Erdman, P. / Foley, C.M. / Friedman, M. / Gfesser, G.A. ...Bian, Z. / Schmidt, R.G. / Wilson, N.S. / Duignan, D.B. / Breinlinger, E. / Dombrowski, A.W. / Erdman, P. / Foley, C.M. / Friedman, M. / Gfesser, G.A. / Goess, C.A. / Gomtsyan, A. / Judge, R.A. / Kikuchi, R. / Koshman, Y. / Liu, X. / Longenecker, K.L. / McClure, A. / Sippy, K. / Wetter, J.M. / Stoffel, R. / Vasudevan, A.
External linksJ. Med. Chem. / PubMed:40632677
MethodsX-ray diffraction
Resolution1.358 - 2.776 Å
Structure data

PDB-9ojo:
Crystal structure of TNF alpha in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.358 Å

PDB-9ojs:
Crystal structure of TNF alpha in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.849 Å

PDB-9ojy:
Crystal structure of TNF alpha in complex with compound 3.
Method: X-RAY DIFFRACTION / Resolution: 2.158 Å

PDB-9ok6:
Crystal structure of TNF alpha in complex with compound 19
Method: X-RAY DIFFRACTION / Resolution: 2.776 Å

Chemicals

PDB-1cb1:
THREE-DIMENSIONAL SOLUTION STRUCTURE OF CA2+-LOADED PORCINE CALBINDIN D9K DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

ChemComp-HOH:
WATER

PDB-1cb0:
STRUCTURE OF HUMAN 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE AT 1.7 A RESOLUTION


PDB Unreleased entry

PDB-1cbz: Unknown entry

PDB-1cce:
CONSTRUCTION OF A BIS-AQUO HEME ENZYME AND REPLACEMENT WITH EXOGENOUS LIGAND

Source
  • homo sapiens (human)
KeywordsCYTOKINE / Tumor necrosis factor alpha / structure-based drug design

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