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Computationally docked structures of congeneric ligands similar to BDBM50359822. This Compound is an exact match to PDB HET ID YM7 in crystal structure 2YM7, and this crystal structure was used to guide the docking calculations.
Protein 2YM7
Reference YM7, BDBM50359822
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50359813 2YM7-results_50359813.mol2 6.1476 740
BDBM50359815 2YM7-results_50359815.mol2 5.8222 940
BDBM50359816 2YM7-results_50359816.mol2 8.7625 49
BDBM50359817 2YM7-results_50359817.mol2 8.6717 9000
BDBM50359818 2YM7-results_50359818.mol2 5.2317 1900
BDBM50359819 2YM7-results_50359819.mol2 9.2084 36;825;21
BDBM50359820 2YM7-results_50359820.mol2 7.0337 20000
BDBM50359821 2YM7-results_50359821.mol2 7.2405 1800
BDBM50359822 2YM7-results_50359822.mol2 9.0664 130
BDBM50359823 2YM7-results_50359823.mol2 7.5434 400
BDBM50359824 2YM7-results_50359824.mol2 7.5207 2500
BDBM50359825 2YM7-results_50359825.mol2 7.2892 1200
BDBM50359826 2YM7-results_50359826.mol2 7.7289 1500
BDBM50359827 2YM7-results_50359827.mol2 7.4568 22000
BDBM50359828 2YM7-results_50359828.mol2 7.8328 122000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YM7 from the 2YM7 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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