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Computationally docked structures of congeneric ligands similar to BDBM22579. This Compound is an exact match to PDB HET ID AMZ in crystal structure 1PL0, and this crystal structure was used to guide the docking calculations.
Protein 1PL0
Reference AMZ, BDBM22579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM22579 1PL0-results_22579.mol2 9.8077 25000
BDBM22588 1PL0-results_22588.mol2 8.5987 150;>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AMZ from the 1PL0 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.