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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 1P4R, and this crystal structure was used to guide the docking calculations.
Protein 1P4R
Reference AMZ, BDBM22579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM22579 1P4R-results_22579.mol2 8.9479 25000
BDBM22587 1P4R-results_22587.mol2 5.7076 230;>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AMZ from the 1P4R 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.