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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 6.3978 45
BDBM91854 4FT9-results_91854.mol2 2.5479 535
BDBM91894 4FT9-results_91894.mol2 2.4953 10000
BDBM91928 4FT9-results_91928.mol2 2.0114 11
BDBM91941 4FT9-results_91941.mol2 2.4146 2021
BDBM91956 4FT9-results_91956.mol2 2.1279 32
BDBM91957 4FT9-results_91957.mol2 2.2922 12640
BDBM91958 4FT9-results_91958.mol2 2.2133 10000
BDBM91959 4FT9-results_91959.mol2 6.5367 23
BDBM91960 4FT9-results_91960.mol2 1.7639 10000
BDBM91962 4FT9-results_91962.mol2 1.5599 10000
BDBM50224621 4FT9-results_50224621.mol2 3.3657 22
BDBM50359813 4FT9-results_50359813.mol2 5.1769 740
BDBM50359815 4FT9-results_50359815.mol2 5.2372 940
*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.