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Structure paper

TitleC8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Journal, issue, pagesEur. J. Med. Chem., Vol. 177, Page 316-337, Year 2019
Publish dateJul 23, 2018 (structure data deposition date)
AuthorsLe Bihan, Y.V. / Lanigan, R.M. / Atrash, B. / McLaughlin, M.G. / Velupillai, S. / Malcolm, A.G. / England, K.S. / Ruda, G.F. / Mok, N.Y. / Tumber, A. ...Le Bihan, Y.V. / Lanigan, R.M. / Atrash, B. / McLaughlin, M.G. / Velupillai, S. / Malcolm, A.G. / England, K.S. / Ruda, G.F. / Mok, N.Y. / Tumber, A. / Tomlin, K. / Saville, H. / Shehu, E. / McAndrew, C. / Carmichael, L. / Bennett, J.M. / Jeganathan, F. / Eve, P. / Donovan, A. / Hayes, A. / Wood, F. / Raynaud, F.I. / Fedorov, O. / Brennan, P.E. / Burke, R. / van Montfort, R.L.M. / Rossanese, O.W. / Blagg, J. / Bavetsias, V.
External linksEur. J. Med. Chem. / PubMed:31158747
MethodsX-ray diffraction
Resolution2.14 - 2.81 Å
Structure data

PDB-6h4o:
Crystal structure of human KDM4A in complex with compound 18a
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-6h4p:
Crystal structure of human KDM4A in complex with compound 16a
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-6h4q:
Crystal structure of human KDM4A in complex with compound 34a
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-6h4r:
Crystal structure of human KDM4A in complex with compound 17f
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-6h4s:
Crystal structure of human KDM4A in complex with compound 16m
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-6h4t:
Crystal structure of human KDM4A in complex with compound 19a
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-6h4u:
Crystal structure of human KDM4A in complex with compound 34b
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-6h4v:
Crystal structure of human KDM4A in complex with compound 34g
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6h4w:
Crystal structure of human KDM4A in complex with compound 19d
Method: X-RAY DIFFRACTION / Resolution: 2.81 Å

PDB-6h4x:
Crystal structure of human KDM4A in complex with compound 17b
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-6h4y:
Crystal structure of human KDM4A in complex with compound 17e
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-6h4z:
Crystal structure of human KDM5B in complex with compound 16a
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6h50:
Crystal structure of human KDM5B in complex with compound 34a
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-6h51:
Crystal structure of human KDM5B in complex with compound 34f
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-6h52:
Crystal structure of human KDM5B in complex with compound 34g
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-FQH:
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

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

ChemComp-HOH:
WATER

ChemComp-FQ5:
8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FO2:
8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FQB:
8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FQE:
8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FOW:
8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FQN:
8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FQQ:
8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FNQ:
8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-FO8:
8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChemComp-MN:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PO4:
PHOSPHATE ION

ChemComp-FQK:
8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Histone demethylase / Inhibitor / transcription

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