Submission Details
Molecule(s):
CN1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccc3ccccc13)C2
Design Rationale:
Design rationale(46062087_R) binding energy estimate favorable in 7vic with anionic CYS 145 so far, usual caveats apply, ca -13+/-2.3kcal. Lowest energy poses weren't identical to the ROCS result. -12+/-1.3kcal for poses when 6yb7 is the receptor (non-anionic CYS 145). for anionic CYS 145 -12.8+/-1.1kcal
Other Notes:
(1~{S},3~{R},5~{R},6~{S})-3-methyl-6-(1-naphthylsulfonyl)-6-aza-3-azoniabicyclo[3.2.2]nonane, emolecules 46062087_R, from a virtual screen (ROCS/EON) of ca 10^6 compound library with Oridonin as the query molecule. This compound is also known as ZINC91650792 and is apparently available from four labs. It has a Predicted Toxicity Class: 4 according to Protox (https://tox-new.charite.de/protox_II), according to emoltox:Modulator of Muscarinic acetylcholine receptor M2==>injury to Heart, respiratory, Nervous system Confidence=0.991 Modulator of Muscarinic acetylcholine receptor M3==>injury to Gastrointestinal, Nervous system, respiratory, Heart, liver Confidence=0.981 Activators of Cytochrome P450 2A9==>injury to Liver Confidence=0.981 SmartCyP identifies the 3 methyl and the carbons adjacent to the basic nitrogen as liabilities (3A4,2C9); 2 Naphthyl carbons may be metabolized by 2D6.
Download PDB File