Submission Details
Molecule(s):
CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl
O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1
Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21
CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1
Design Rationale:
Virtual screening of Enamine for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. Some molecules have been modified manually to interact more specifically with the pocket (molecule 1 and 2). Four molecules with an interesting fit in the pocket are selected by the eye and the docking score, and proposed for future analysis.
Other Notes:
Sulfonamides are carrying natural antiviral activity in litterature.