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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 3DX0, and this crystal structure was used to guide the docking calculations.
Protein 3DX0
Reference MSN, BDBM50078117
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50078117 3DX0-results_50078117.mol2 8.6194 36
BDBM50088625 3DX0-results_50088625.mol2 8.4162 76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MSN from the 3DX0 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.