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Computationally docked structures of congeneric ligands similar to BDBM8049. This Compound is an exact match to PDB HET ID CK4 in crystal structure 2C5V, and this crystal structure was used to guide the docking calculations.
Protein 2C5V
Reference CK4, BDBM8049
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8043 2C5V-results_8043.mol2 7.2541 151
BDBM8046 2C5V-results_8046.mol2 7.4176 121
BDBM8049 2C5V-results_8049.mol2 7.9357 290
BDBM8066 2C5V-results_8066.mol2 7.6591 220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK4 from the 2C5V 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.