Molecules interacting with the Tissue factor pathway inhibitor TFPI

In ChEMBL there are about 3k experimental records for functional and binding assays carried out on the TFPI protein with 973 molecules. 

About 760 molecules can be considered TFPI actives, and most of them (>600 molecules) have been predicted as active against coronavirus infection.

These SARS predicted active molecules  belong to only 5 different molecular clusters

Just click on each plot below to get an expanded view.

The 608 molecules predicted as SARS actives only have annotations in ChEMBL for TFPI

All interactions of SARS active molecules hitting TFPI in ChEMBL DB

The tree map shows most specific molecular clusters, based on how many compounds hit on TFPI and related proteins vs the total number of compounds that have molecular interaction records in ChEMBL.

The TFPI clusters are highlighted in the scatter plot representing SARS predicted or actual potency vs total number of molecules per cluster. The box plot below represents the distribution of SARS score for each marked cluster.

A graph displaying interactions of all components of molecular clusters with protein targets in ChEMBL DB, shows again little specificity for TFPI for most of them. Only ClID_2005 keeps a significant number of molecules hitting TFPI. 

All interactions of ClIDs with representative molecules hitting TFPI.

seeProteinNames

See below compound structures

Schema of annotations associated to compound structures.