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Computationally docked structures of congeneric ligands similar to BDBM14771. This Compound is an exact match to PDB HET ID FIL in crystal structure 1XLZ, and this crystal structure was used to guide the docking calculations.
Protein 1XLZ
Reference FIL, BDBM14771
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14361 1XLZ-results_14361.mol2 6.6996 570
BDBM14771 1XLZ-results_14771.mol2 5.8027 960
BDBM14773 1XLZ-results_14773.mol2 8.9401 25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FIL from the 1XLZ 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.