Submission Details
Molecule(s):
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O
OB(O)c1cc(OCc2ccccc2)ccc1F
Design Rationale:
Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076.
Other Notes:
I suggest to prioritize DB07660 if the synthesis is possible.