Submission Details
Molecule(s):
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1
COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccnnc1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cc3cc[nH]c3cn2)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1
Design Rationale:
all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0.16 best in series = 0.20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds).