Submission Details
Molecule(s):
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
Design Rationale:
Merge PET-UNK-29afea89-2 (x12207) with AAR-POS-d2a4d1df-1 fragment (x0072).
Other Notes:
The x12207 crystal structure ( EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains (1) Protein from x12207 (2) Ligand from x12207 (3) DMSO molecule from x12207 (4) Fragment ( AAR-POS-d2a4d1df-1) from x0072 crystal structure with sulfonamide conformation set by rotation around S-N to be consistent with what is observed in CSD (5) Proposed binding mode for design (which is analogous to the sulfonamide DAR-DIA-6a508060-13).