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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 3CAJ, and this crystal structure was used to guide the docking calculations.
Protein 3CAJ
Reference EZL, BDBM10882
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10874 3CAJ-results_10874.mol2 3.5859 4
BDBM10882 3CAJ-results_10882.mol2 4.8672 830.71;1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EZL from the 3CAJ 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.