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Cytochrome P450 Inhibitors Database

Adverse side effects of drug-drug interactions induced by human cytochrome P450 (CYP) inhibition is an important consideration, especially, during the research phase of drug discovery. It is highly desirable to develop computational models that can predict if a compound can inhibit a specific CYP isoform. A large data set containing more than 24,700 unique compounds against five major CYP isoforms, namely 1A2, 2C9, 2C19, 2D6, and 3A4, extracted from PubChem database were built. In PubChem Data Set I, a compound was classified regarded as a CYP inhibitor if the AC50 (the compound concentration leads to 50% of the activity of an inhibition control) value was 10 μM. A compound was considered as a non-inhibitor if AC50 was > 57 μM. In PubChem Data Set II, a compound was regarded as a CYP inhibitor if it has the PubChem activity score between 40 and 100, and as a non-inhibitor if it has PubChem activity score equal to 0. The detailed statistical descriptions were presented in Table 1. The PubChem ID number, SMILES and inhibitor and non-inhibitor labels for each compound against five major CYP isoforms can be downloaded as following:


Table 1. The detailed statistical description of compounds in PubChem Data Sets I and II for five major CYP isoforms.

Data setIsoformsInhibitorsnon-InhibitorsTotal
PubChem Data Set I1A25,6636,43612,099
PubChem Data Set II1A21,7521,0522,804

The detail description about databases can be found in the reference 1.


(1). Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Zhejun Xu, Weihua Li*, Guixia Liu, Philip W. Lee, and Yun Tang*. Classification of Cytochrome P450 Inhibitors and non-Inhibitors using Combined Classifiers. J. Chem. Inf. Model., 2011, 51(5):996-1011.