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Computationally docked structures of congeneric ligands similar to BDBM10882. This Compound is an exact match to PDB HET ID EZL in crystal structure 3MDZ, and this crystal structure was used to guide the docking calculations.
Protein 3MDZ
Reference EZL, BDBM10882
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10882 3MDZ-results_10882.mol2 5.4616 0.800.71
BDBM50160671 3MDZ-results_50160671.mol2 4.9039 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EZL from the 3MDZ 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.