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Computationally docked structures of congeneric ligands similar to BDBM50332929. This Compound is an exact match to PDB HET ID TMP in crystal structure 1N5K, and this crystal structure was used to guide the docking calculations.
Protein 1N5K
Reference TMP, BDBM50332929
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50131912 1N5K-results_50131912.mol2 10.2995 15000
BDBM50131914 1N5K-results_50131914.mol2 11.0157 10500
BDBM50132286 1N5K-results_50132286.mol2 11.3576 110000
BDBM50332929 1N5K-results_50332929.mol2 11.5958 4500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TMP from the 1N5K 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.