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Structure paper

TitleDiscovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 9954-9971, Year 2023
Publish dateApr 24, 2023 (structure data deposition date)
AuthorsLe, K. / Soth, M.J. / Cross, J.B. / Liu, G. / Ray, W.J. / Ma, J. / Goodwani, S.G. / Acton, P.J. / Buggia-Prevot, V. / Akkermans, O. ...Le, K. / Soth, M.J. / Cross, J.B. / Liu, G. / Ray, W.J. / Ma, J. / Goodwani, S.G. / Acton, P.J. / Buggia-Prevot, V. / Akkermans, O. / Barker, J. / Conner, M.L. / Jiang, Y. / Liu, Z. / McEwan, P. / Warner-Schmidt, J. / Xu, A. / Zebisch, M. / Heijnen, C.J. / Abrahams, B. / Jones, P.
External linksJ. Med. Chem. / PubMed:37436942
MethodsX-ray diffraction
Resolution1.935 - 2.2 Å
Structure data

PDB-8our:
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8ous:
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-8out:
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22
Method: X-RAY DIFFRACTION / Resolution: 1.935 Å

Chemicals

ChemComp-W38:
5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine

ChemComp-HOH:
WATER

ChemComp-W3I:
(1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol

ChemComp-W3C:
(1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / DLK / KINASE / INHIBITOR / TRANSFERASE-INHIBITOR / M3K12

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