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Computationally docked structures of congeneric ligands similar to BDBM8037. This Compound is an exact match to PDB HET ID CK2 in crystal structure 1PXJ, and this crystal structure was used to guide the docking calculations.
Protein 1PXJ
Reference CK2, BDBM8037
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8037 1PXJ-results_8037.mol2 3.5304 30300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK2 from the 1PXJ 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.