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Computationally docked structures of congeneric ligands similar to BDBM50078117. This Compound is an exact match to PDB HET ID MSN in crystal structure 2F7O, and this crystal structure was used to guide the docking calculations.
Protein 2F7O
Reference MSN, BDBM50078117
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50078117 2F7O-results_50078117.mol2 8.2294 36
BDBM50088625 2F7O-results_50088625.mol2 8.4466 76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MSN from the 2F7O is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.