Summary
PDB 3IIT deposited: 2009-08-03 modified: 2010-08-04
Title Factor XA in complex with a cis-1,2-diaminocyclohexane derivative
Authors Haginoya, N., Kanno, H., Kobayashi, S., Komoriya, S., Mochizuki, A., Nagata, T., Nakamoto, Y., Ohta, T., Suzuki, M., Watanabe, K., Yoshikawa, K., Yoshino, T.
Method X-RAY DIFFRACTION
Structure factors resolution 1.8 rfactor 0.20164 rfree 0.23262
DPI 0.36 theoretical min: 0.14
Citations

A series of cis-1,2-diaminocyclohexane derivatives possessing a 6-6 fused ring for the S1 moiety were synthesized as novel factor Xa (fXa) inhibitors. The synthesis, structure-activity relationship (SAR), and physicochemical properties are reported herein, together with the discovery of compound 45c, which has potent anti-fXa activity, good physicochemical properties and pharmacokinetic (PK) profiles, including a reduced negative food effect.

Bioorg.Med.Chem. 2009 Dec; 17(24):8221-8233 doi:10.1016/j.bmc.2009.10.024

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1153111
PubMed 19900814 BMECEP
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3IIT/1 3IIT 1 dimer 0 2 3 2123