This table contains the names, molecular mass (g/mol), and SMILES structure for all compounds tested for CYP2W1 inhibition in the high throughput screen described in this chapter in the tab titled “Compound Library”. Compounds that were identified as CYP2W1 inhibitors are listed in the tab titled “CYP2W1 inhibitors.” This tab contains compound names, molecular mass (g/mol), average standard deviation, number of experiments in which a compound was classified as a hit, number of experimental replicates, hit rate, and SMILES structure.
The table herein consists of library compound names, vendors, catalog numbers, CAS numbers, molecular weights, PUBCHEM ID, cLogP, rotatable bonds, total polar surface area, IUPAC name, SMILES strings, notes on stability and absorbance limits, as well as Kd and ∆Amax values for CYP2A6, CYP2D6, and CYP8B1.
This table contains the dissociation constants, maximum changes in absorbance, and ratio of dissociation constant to maximum change in absorbance as calculated for compounds from the a library of 104 azoles. Compounds that did not result in a spectral shift are denoted with dashes. Properties of each azole is also included such as CAS, ClogP, number of rotatable bonds, TPSA (Å2), IUPAC name, and SMILES structure.
