NCI-3D

Symyx (MDL) provides a free of charge version of the public NCI database. If you license any MDL database you get on request free access to the NCI database.

A structure searchabel  web browser application is available at http://cactus.cit.nih.gov/ncidb2/. This the new and enlarged collection of open NCI database compounds (>250,000 structures) which includes the PASS parameters for all these compounds.