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Computationally docked structures of congeneric ligands similar to BDBM50389803. This Compound is an exact match to PDB HET ID YDJ in crystal structure 2YDJ, and this crystal structure was used to guide the docking calculations.
Protein 2YDJ
Reference YDJ, BDBM50389803
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50389803 2YDJ-results_50389803.mol2 6.0367 5;8
BDBM50389813 2YDJ-results_50389813.mol2 6.3101 10
BDBM50389815 2YDJ-results_50389815.mol2 6.2256 8
BDBM50389817 2YDJ-results_50389817.mol2 6.7003 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDJ from the 2YDJ 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.