Submission Details
Molecule(s):
CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21
Design Rationale:
Modeling suggests that the alkyl groups will make contact with a concave region of the protein molecular surface and a fragment (AAR-POS-d2a4d1df-1) has been observed (x0072) to bind in this region.
Other Notes:
The x12207 crystal structure (EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains the x12207 protein, x12207 ligand (EDJ-MED-e4b030d8-13), x0072 ligand (AAR-POS-d2a4d1df-1) and modeled binding modes for the three designs.