This batch is the top 100 hits selected from a virtual library constructed from the aromatic ring of x0995 and commercially available primary amines. This set was original used in the Distributed computing projects at Oxford University for anti-Cancer drug and later at Find-a-Drug about 15 years, so some of these may no longer be readily available. This library was docked using our THINK software (http://treweren.com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers.
The SD file of 3D docked molecules is also available.