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 5.99437
BDBM50242824 2YDK-results_50242824.mol2 6.14539
BDBM50243047 2YDK-results_50243047.mol2 6.62305
BDBM50243048 2YDK-results_50243048.mol2 6.136310
BDBM50243050 2YDK-results_50243050.mol2 6.111419
BDBM50243098 2YDK-results_50243098.mol2 6.146713
BDBM50243099 2YDK-results_50243099.mol2 6.751341
BDBM50243201 2YDK-results_50243201.mol2 5.70515
BDBM50243259 2YDK-results_50243259.mol2 5.9771170
BDBM50243260 2YDK-results_50243260.mol2 6.1117160
BDBM50243624 2YDK-results_50243624.mol2 5.85353
BDBM50243664 2YDK-results_50243664.mol2 6.1378130
BDBM50243665 2YDK-results_50243665.mol2 6.0880980
*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.
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