The effects of nitrogen-heme-iron coordination on substrate affinities for cytochrome P450 2E1

► A descriptor based computational model was developed for cytochrome P450 2E1 (CYP2E1) based on inhibition constants determined for inhibition of chlorzoxazone, or 4-nitrophenol, metabolism. ► An empirical descriptor for type II binding was developed and tested for a series of CYP2E1 inhibitors. ► Predictive Model for CYP2E1 inhibition. ► New descriptor for nitrogen-iron coordination.