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TitleJNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 14175-14191, Year 2021
Publish dateJun 4, 2021 (structure data deposition date)
AuthorsRombouts, F.J.R. / Kusakabe, K.I. / Alexander, R. / Austin, N. / Borghys, H. / De Cleyn, M. / Dhuyvetter, D. / Gijsen, H.J.M. / Hrupka, B. / Jacobs, T. ...Rombouts, F.J.R. / Kusakabe, K.I. / Alexander, R. / Austin, N. / Borghys, H. / De Cleyn, M. / Dhuyvetter, D. / Gijsen, H.J.M. / Hrupka, B. / Jacobs, T. / Jerhaoui, S. / Lammens, L. / Leclercq, L. / Tsubone, K. / Ueno, T. / Morimoto, K. / Einaru, S. / Sumiyoshi, H. / Van den Bergh, A. / Vos, A. / Surkyn, M. / Teisman, A. / Moechars, D.
External linksJ. Med. Chem. / PubMed:34553934
MethodsX-ray diffraction
Resolution1.41 - 2.1 Å
Structure data

PDB-7n4n:
BACE-2 in complex with ligand 36
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7n66:
BACE-1 in complex with ligand 12
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-0BK:
N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-0EW:
N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / BACE PROTEASE / HYDROLASE / HYDROLASE-INHIBITOR COMPLEX

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