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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 2HWP, and this crystal structure was used to guide the docking calculations.
Protein 2HWP
Reference DJK, BDBM4567
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM4567 2HWP-results_4567.mol2 1.0645 340
BDBM4583 2HWP-results_4583.mol2 3.2732 236
BDBM31826 2HWP-results_31826.mol2 1.2020 6400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DJK from the 2HWP 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.