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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 5.7360 26
BDBM15251 2YM8-results_15251.mol2 5.2470 6
BDBM15258 2YM8-results_15258.mol2 8.4834 1
BDBM15262 2YM8-results_15262.mol2 7.8739 13
BDBM50359806 2YM8-results_50359806.mol2 9.5761 560;27
BDBM50359807 2YM8-results_50359807.mol2 9.8675 13;55;6
BDBM50359808 2YM8-results_50359808.mol2 9.9089 51
BDBM50359809 2YM8-results_50359809.mol2 9.5839 23
BDBM50359810 2YM8-results_50359810.mol2 9.8842 4
BDBM50359811 2YM8-results_50359811.mol2 9.8385 7
BDBM50359812 2YM8-results_50359812.mol2 11.0617 22
BDBM50359813 2YM8-results_50359813.mol2 7.2549 740
BDBM50359814 2YM8-results_50359814.mol2 10.7311 17
BDBM50359815 2YM8-results_50359815.mol2 7.0743 940
BDBM50359816 2YM8-results_50359816.mol2 10.4197 49
*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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