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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 2C5O, and this crystal structure was used to guide the docking calculations.
Protein 2C5O
Reference CK2, BDBM8037
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8037 2C5O-results_8037.mol2 5.5627 30300
BDBM8043 2C5O-results_8043.mol2 7.3780 151
BDBM8046 2C5O-results_8046.mol2 7.0812 121
BDBM8066 2C5O-results_8066.mol2 7.9566 220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK2 from the 2C5O 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.