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Computationally docked structures of congeneric ligands similar to BDBM91939. This Compound is an exact match to PDB HET ID HK9 in crystal structure 4FT0, and this crystal structure was used to guide the docking calculations.
Protein 4FT0
Reference HK9, BDBM91939
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91939 4FT0-results_91939.mol2 7.2529 7977
BDBM91951 4FT0-results_91951.mol2 7.9387 146
BDBM50218717 4FT0-results_50218717.mol2 7.0185 48
BDBM50218721 4FT0-results_50218721.mol2 6.5195 91
BDBM50218722 4FT0-results_50218722.mol2 7.1057 1010
BDBM50218724 4FT0-results_50218724.mol2 7.2467 53
BDBM50218727 4FT0-results_50218727.mol2 6.4718 >10000
BDBM50218732 4FT0-results_50218732.mol2 6.2921 33
BDBM50218735 4FT0-results_50218735.mol2 6.2077 500
BDBM50218737 4FT0-results_50218737.mol2 6.8230 >10000
BDBM50218740 4FT0-results_50218740.mol2 6.1256 88
BDBM50218741 4FT0-results_50218741.mol2 7.1840 17
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK9 from the 4FT0 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.