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TitleOptimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 7343-7357, Year 2013
Publish dateMar 4, 2013 (structure data deposition date)
AuthorsDevasthale, P. / Wang, Y. / Wang, W. / Fevig, J. / Feng, J. / Wang, A. / Harrity, T. / Egan, D. / Morgan, N. / Cap, M. ...Devasthale, P. / Wang, Y. / Wang, W. / Fevig, J. / Feng, J. / Wang, A. / Harrity, T. / Egan, D. / Morgan, N. / Cap, M. / Fura, A. / Klei, H.E. / Kish, K. / Weigelt, C. / Sun, L. / Levesque, P. / Moulin, F. / Li, Y.X. / Zahler, R. / Kirby, M.S. / Hamann, L.G.
External linksJ. Med. Chem. / PubMed:23964740
MethodsX-ray diffraction
Resolution2.35 - 2.43 Å
Structure data

PDB-4jh0:
Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-4lko:
Crystal structure of human DPP-IV in complex with BMS-744891
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

Chemicals

ChemComp-1MD:
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide

ChemComp-HOH:
WATER

ChemComp-1WH:
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / exopeptidase / alpha/beta hydrolase fold / beta barrel / beta propeller / dpp-iv / dimer

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