Computationally docked structures of congeneric ligands similar to BDBM91941. This Compound is an exact match to PDB HET ID H4K in crystal structure 4FT9, and this crystal structure was used to guide the docking calculations.
Protein 4FT9
Reference H4K, BDBM91941
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14639 4FT9-results_14639.mol2 6.397845
BDBM91854 4FT9-results_91854.mol2 2.5479535
BDBM91894 4FT9-results_91894.mol2 2.495310000
BDBM91928 4FT9-results_91928.mol2 2.011411
BDBM91941 4FT9-results_91941.mol2 2.41462021
BDBM91956 4FT9-results_91956.mol2 2.127932
BDBM91957 4FT9-results_91957.mol2 2.292212640
BDBM91958 4FT9-results_91958.mol2 2.213310000
BDBM91959 4FT9-results_91959.mol2 6.536723
BDBM91960 4FT9-results_91960.mol2 1.763910000
BDBM91962 4FT9-results_91962.mol2 1.559910000
BDBM50224621 4FT9-results_50224621.mol2 3.365722
BDBM50359813 4FT9-results_50359813.mol2 5.1769740
BDBM50359815 4FT9-results_50359815.mol2 5.2372940
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H4K from the 4FT9 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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