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Computationally docked structures of congeneric ligands similar to BDBM4567. This Compound is an exact match to PDB HET ID DJK in crystal structure 3LOK, and this crystal structure was used to guide the docking calculations.
Protein 3LOK
Reference DJK, BDBM4567
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM4567 3LOK-results_4567.mol2 3.1206 2810
BDBM4583 3LOK-results_4583.mol2 3.2926 5710
BDBM31826 3LOK-results_31826.mol2 3.1595 >50000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DJK from the 3LOK 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.