Submission Details
Molecule(s):
Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O
Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O
Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O
Design Rationale:
Dihydrouracil mimics with 4-methylpyridin-3-yl at P1 in which chiral center has been eliminated
Other Notes:
Designs have all been submitted previously with 4-isoquinolinyl and with 3-pyridinyl at P1. These 4-methylpyridin-3-yl analogs have been submitted in response to feedback from design team. The x10789 structure (TRY-UNI-2eddb1ff-7) has been used for modelling and the PDB file associated with the submission contains the protein and ligand from this crystal structure. The PDB file also contains energy minimized (MMFF94S) ligand and protein for the previously submitted dihydrouracil PET-UNK-eda34f30-1 and the three designs from the current submission.