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Computationally docked structures of congeneric ligands similar to BDBM36455. This Compound is an exact match to PDB HET ID 3FL in crystal structure 3FCL, and this crystal structure was used to guide the docking calculations.
Protein 3FCL
Reference 3FL, BDBM36455
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36453 3FCL-results_36453.mol2 10.3900 1300
BDBM36454 3FCL-results_36454.mol2 7.1144 100000
BDBM36456 3FCL-results_36456.mol2 7.2258 700000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3FL from the 3FCL 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.