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Computationally docked structures of congeneric ligands similar to BDBM17054. This Compound is an exact match to PDB HET ID UCN in crystal structure 1PKD, and this crystal structure was used to guide the docking calculations.
Protein 1PKD
Reference UCN, BDBM17054
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17054 1PKD-results_17054.mol2 10.7895 30
BDBM17140 1PKD-results_17140.mol2 7.6486 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCN from the 1PKD 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.