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Structure paper

TitleDiscovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
Journal, issue, pagesJ Med Chem, Vol. 62, Page 6540-6560, Year 2019
Publish dateNov 25, 2022 (structure data deposition date)
AuthorsFinlay, M.R.V. / Anderton, M. / Bailey, A. / Boyd, S. / Brookfield, J. / Cairnduff, C. / Charles, M. / Cheasty, A. / Critchlow, S.E. / Culshaw, J. ...Finlay, M.R.V. / Anderton, M. / Bailey, A. / Boyd, S. / Brookfield, J. / Cairnduff, C. / Charles, M. / Cheasty, A. / Critchlow, S.E. / Culshaw, J. / Ekwuru, T. / Hollingsworth, I. / Jones, N. / Leroux, F. / Littleson, M. / McCarron, H. / McKelvie, J. / Mooney, L. / Nissink, J.W.M. / Perkins, D. / Powell, S. / Quesada, M.J. / Raubo, P. / Sabin, V. / Smith, J. / Smith, P.D. / Stark, A. / Ting, A. / Wang, P. / Wilson, Z. / Winter-Holt, J.J. / Wood, J.M. / Wrigley, G.L. / Yu, G. / Zhang, P.
External linksJ Med Chem / PubMed:31199640
MethodsX-ray diffraction
Resolution2.1 - 2.782 Å
Structure data

PDB-8bsk:
Human GLS in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8bsl:
Human GLS in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-8bsm:
Human GLS in complex with compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.782 Å

PDB-8bsn:
Human GLS in complex with compound 27
Method: X-RAY DIFFRACTION / Resolution: 2.494 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-04A:
N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)

ChemComp-HOH:
WATER

ChemComp-R90:
~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

ChemComp-5XX:
2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

ChemComp-R0C:
(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / GLUTAMINASE / Thiadiazole / Pyridazine / Inhibitor

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