Submission Details
Molecule(s):
Cc1ccc(N(C(=O)[C@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
Design Rationale:
Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0.4 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. https://cbbio.cis.um.edu.mo/LigTMap/?action=result&id=67ghi&input=3 5. Predicted affinity for this compound is pIC50 9.789 (-log M) with the HIV Rf model. 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data.