Submission Details
Molecule(s):
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
FAR-UNI-9a76d7b5-2
Duplicate of:
FAR-UNI-736b943a-11
CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12
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 0.3 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. 5. Predicted affinity for this compound is pIC50 7.353 (-log M) with the HIV Rf model. https://cbbio.cis.um.edu.mo/LigTMap/?action=result&id=67ghi&input=2 https://cbbio.cis.um.edu.mo/LigTMap/?action=result&id=67ghi&input=7 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.