Computationally docked structures of congeneric ligands similar to BDBM91849. This Compound is an exact match to PDB HET ID 7HK in crystal structure 4FTU, and this crystal structure was used to guide the docking calculations.
Protein 4FTU
Reference 7HK, BDBM91849
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91828 4FTU-results_91828.mol2 7.83257976
BDBM91848 4FTU-results_91848.mol2 7.218110000
BDBM91849 4FTU-results_91849.mol2 9.48671012
BDBM91851 4FTU-results_91851.mol2 8.84789
BDBM91853 4FTU-results_91853.mol2 8.041210000
BDBM91855 4FTU-results_91855.mol2 5.88617810
BDBM91860 4FTU-results_91860.mol2 5.91702440
BDBM91899 4FTU-results_91899.mol2 4.3887106
BDBM91925 4FTU-results_91925.mol2 6.074110000
BDBM91929 4FTU-results_91929.mol2 7.1582192
BDBM91932 4FTU-results_91932.mol2 7.24282190
BDBM91933 4FTU-results_91933.mol2 7.3777369
BDBM91937 4FTU-results_91937.mol2 8.984610000
BDBM91961 4FTU-results_91961.mol2 4.34026640
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7HK from the 4FTU 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.
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