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Computationally docked structures of congeneric ligands similar to BDBM50243258. This Compound is an exact match to PDB HET ID YDK in crystal structure 2YDK, and this crystal structure was used to guide the docking calculations.
Protein 2YDK
Reference YDK, BDBM50243258
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50242821 2YDK-results_50242821.mol2 5.9943 7
BDBM50242824 2YDK-results_50242824.mol2 6.1453 9
BDBM50243047 2YDK-results_50243047.mol2 6.6230 5
BDBM50243048 2YDK-results_50243048.mol2 6.1363 10
BDBM50243050 2YDK-results_50243050.mol2 6.1114 19
BDBM50243098 2YDK-results_50243098.mol2 6.1467 13
BDBM50243099 2YDK-results_50243099.mol2 6.7513 41
BDBM50243201 2YDK-results_50243201.mol2 5.7051 5
BDBM50243258 2YDK-results_50243258.mol2 6.2833 7
BDBM50243259 2YDK-results_50243259.mol2 5.9771 170
BDBM50243260 2YDK-results_50243260.mol2 6.1117 160
BDBM50243624 2YDK-results_50243624.mol2 5.8535 3
BDBM50243664 2YDK-results_50243664.mol2 6.1378 130
BDBM50243665 2YDK-results_50243665.mol2 6.0880 980
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDK from the 2YDK 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.