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Computationally docked structures of congeneric ligands similar to BDBM50307884. This Compound is an exact match to PDB HET ID MS4 in crystal structure 2WD3, and this crystal structure was used to guide the docking calculations.
Protein 2WD3
Reference MS4, BDBM50307884
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13062 2WD3-results_13062.mol2 5.9426 22
BDBM50307884 2WD3-results_50307884.mol2 6.5609 86
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MS4 from the 2WD3 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.