Computationally docked structures of congeneric ligands similar to BDBM49093. This Compound is an exact match to PDB HET ID FCK in crystal structure 3FCK, and this crystal structure was used to guide the docking calculations.
Protein 3FCK
Reference FCK, BDBM49093
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36452 3FCK-results_36452.mol2 5.963340000
BDBM36453 3FCK-results_36453.mol2 4.73191300
BDBM36454 3FCK-results_36454.mol2 7.2666100000
BDBM36455 3FCK-results_36455.mol2 6.6853315000
BDBM36457 3FCK-results_36457.mol2 6.1899750000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FCK from the 3FCK 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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