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Computationally docked structures of congeneric ligands similar to BDBM14675. This Compound is an exact match to PDB HET ID HPS in crystal structure 1O4O, and this crystal structure was used to guide the docking calculations.
Protein 1O4O
Reference HPS, BDBM14675
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14675 1O4O-results_14675.mol2 2.4900 3500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HPS from the 1O4O 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.