Computationally docked structures of congeneric ligands similar to BDBM50359807. This Compound is an exact match to PDB HET ID YM8 in crystal structure 2YM8, and this crystal structure was used to guide the docking calculations.
Protein 2YM8
Reference YM8, BDBM50359807
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15245 2YM8-results_15245.mol2 5.736026
BDBM15251 2YM8-results_15251.mol2 5.24706
BDBM15258 2YM8-results_15258.mol2 8.48341
BDBM15262 2YM8-results_15262.mol2 7.873913
BDBM50359806 2YM8-results_50359806.mol2 9.5761560;27
BDBM50359807 2YM8-results_50359807.mol2 9.867513;55;6
BDBM50359808 2YM8-results_50359808.mol2 9.908951
BDBM50359809 2YM8-results_50359809.mol2 9.583923
BDBM50359810 2YM8-results_50359810.mol2 9.88424
BDBM50359811 2YM8-results_50359811.mol2 9.83857
BDBM50359812 2YM8-results_50359812.mol2 11.061722
BDBM50359813 2YM8-results_50359813.mol2 7.2549740
BDBM50359814 2YM8-results_50359814.mol2 10.731117
BDBM50359815 2YM8-results_50359815.mol2 7.0743940
BDBM50359816 2YM8-results_50359816.mol2 10.419749
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YM8 from the 2YM8 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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