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Computationally docked structures of congeneric ligands similar to BDBM50078304. This Compound is an exact match to PDB HET ID UNN in crystal structure 5STD, and this crystal structure was used to guide the docking calculations.
Protein 5STD
Reference UNN, BDBM50078304
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50078304 5STD-results_50078304.mol2 7.6636 32
BDBM50282106 5STD-results_50282106.mol2 5.1045 19;1800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UNN from the 5STD 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.