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Computationally docked structures of congeneric ligands similar to BDBM50031795. This Compound is an exact match to PDB HET ID PLH in crystal structure 1HFC, and this crystal structure was used to guide the docking calculations.
Protein 1HFC
Reference PLH, BDBM50031795
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50031795 1HFC-results_50031795.mol2 10.7020 7;660;3;25
BDBM50069599 1HFC-results_50069599.mol2 10.2055 3000
BDBM50109169 1HFC-results_50109169.mol2 10.4009 25
BDBM50245248 1HFC-results_50245248.mol2 10.9418 640
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PLH from the 1HFC 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.