Having just made the cover of  Science (PMID 34726479) and being a strong candidate for drug of the year (21 or 22?)  the SARS-Cov-2 antiviral M-protease inhibitor PF-07321332 needs no introduction.  It does however present a very topical name-to-structure (n2s) example to track through various sources.  I have included different profiles from which we can distill aspects of interest.

The modest frequency of BindingDB mentions in my own blogs and tweets is explained not only by my good fortune to be on the SAB but also consequent to the informal collaborations with GtoPdb on COVID19 target curation (here and there) and  selected patents with SAR sets that have pointers from GtoPdb ligands.

This post was seeded by the recent Exscientia  paper " Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19 " (PMID 34168183). The figure 3 below shows "compound 4" with an SARS-Cov-2

Updates : 2nd April.  Clinical trials links completed.  Compounds now curated into GtoPdb  for upcoming release by the esteemed EF who spotted my erroneous CID choice for PF-07104091 (now fixed). Note also the Google quirk added as a post end piece plus the addition of JNJ-67856633 missed the first time round.

Updates: 6th April. An NRDD piece (PMID 33824485) featuring new targets for some of these compounds. 5th April.

Top lines : this post covers the recent expansion of patent chemistry in PubChem and provides some statistics and context  for the four largest sources.  It will also describe aspects of WIPO  PATENTSCOPE to complement the WIPO webinar that I enjoyed participating in. It also follows PF-00835231 (in Phase 1 for COVID19) as an example. Update : 15 Oct 2020.

Update 26 July 2021  retiring this post I will cease updating  here for three reasons.  The first is that BindingDB is is now valuably curating Covid19 compounds (under the "Special Tools" LHS facet) from both papers and patents. I sent over the below some time ago  that are now duly extracted.

Below is my response to the July 2020  Request for Information (RFI). *********************************************** Addenda 12 Aug: 1)  I received feedback that for clarification I should re-iterated the  Tchem cut-offs of 30 nM for kinases, 100 nM NHRs & GPCRs, 10 uM ion channels and 1 uM for other targets.

Update March 2025 (all things must pass, but sometimes slowly....) As we can see from the LitCovid update the onslaught of "dodgy docking only" (DDO) papers for the Cov2 Main Protease inhibition has gradually abated over the last two years but is certainly not back to baseline.  Despite the drop-off not much else has changed in terms of China being the predominate country of origin and JBSD being the most popular journal.

This, fresh from the FDA a couple of weeks ago, was an unexpected turn up for the book. I should perhaps not be so cheeky as to suggest the ease of download was a surprise but, low and behold, down the CSV duly came as 1096 rows (some quirky formatting around column R but hey...) "Lots to unpack here" to use the US cliché but let's make a start at least.

Update 26 July 202 1 Post retirement In a similar vein as for the retirement of my coronavirus medicinal chemistry patent watch there are two main reasons.  The first is the impressive progress of the GtoPdb Cov-2 M-protease inhibitor curation that stands at 30+ (mostly well sub uM)  downloadable as a structure set and that expands with every release.