ChEMBL

A quick question for our readers. Do you know of any online resources that maintain explicit links between redox pairs of compounds?

What I'm interested in doing is establishing links between molecules that can exist in different redox states (and can be interconverted in vivo, but are distinct in vitro) and then being able to link bioactivity data at these two redox levels. The sort of thing that's found for molecule such as NADPH/NADP+, coenzyme Q10 (ubiquinone, ubiquinol), paracetamol/NAPQI and also involved in the mechanism of action of some bioactives such as paraquat - which is an example of a viologen (which is a cool word!).

These redox pairs, of course, are not tautomers, and so won't be equivalenced by standard InChIs, but they are an important class of "equivalent" molecules, and capturing this higher level of equivalency in a comprehensive way could have big paybacks in terms of metabolomic and toxicology research.

So, if anyone knows of a list of known redox pairs they could point to or donate that would be great, and also if there are any general chemoinformatics methods to infer/enumerate alternate reasonable redox forms I'd be most interested in any pointers.

jpo