Summary
PDB 2VH6 deposited: 2007-11-19 modified: 2009-02-03
Title STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH BIARYL P4 MOTIFS
Authors Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chan, C., Charbaut, M., Chung, C.W., Convery, M.A., Kelly, H.A., Kleanthous, S., Mason, A.M., Pateman, A.J., Patikis, A.N., Paul King, N., Pinto, I.L., Pollard, D.R., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Young, R.J.
Method X-RAY DIFFRACTION
Structure factors resolution 1.95 rfactor 0.19676 rfree 0.24163
DPI 0.44 theoretical min: 0.18
Citations

Structure and property based drug design was exploited in the synthesis of sulfonamidopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating biaryl P4 groups, producing highly potent inhibitors with encouraging oral pharmacokinetic profiles and significant but sub-optimal anticoagulant activities.

Bioorg.Med.Chem.Lett. 2008 Jan; 18(1):23-27 doi:10.1016/j.bmcl.2007.11.023

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1140797
PubMed 18054228 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2VH6/1 2VH6 1 dimer 0 2 1 2180