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.
Structure factors resolution 1.8 rfactor 0.20164 rfree 0.23262
DPI 0.36 theoretical min: 0.14

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