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Computationally docked structures of congeneric ligands similar to BDBM8066. This Compound is an exact match to PDB HET ID CK8 in crystal structure 2C5N, and this crystal structure was used to guide the docking calculations.
Protein 2C5N
Reference CK8, BDBM8066
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8043 2C5N-results_8043.mol2 5.4545 151
BDBM8046 2C5N-results_8046.mol2 5.3355 121
BDBM8066 2C5N-results_8066.mol2 6.5742 220
BDBM8068 2C5N-results_8068.mol2 6.9398 45
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK8 from the 2C5N 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.