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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 5.9633 40000
BDBM36453 3FCK-results_36453.mol2 4.7319 1300
BDBM36454 3FCK-results_36454.mol2 7.2666 100000
BDBM36455 3FCK-results_36455.mol2 6.6853 315000
BDBM36457 3FCK-results_36457.mol2 6.1899 750000
*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.