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Computationally docked structures of congeneric ligands similar to BDBM50257243. This Compound is an exact match to PDB HET ID WRG in crystal structure 3CHD, and this crystal structure was used to guide the docking calculations.
Protein 3CHD
Reference WRG, BDBM50257243
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM81341 3CHD-results_81341.mol2 5.6066 4300
BDBM81342 3CHD-results_81342.mol2 8.9670 5100
BDBM81343 3CHD-results_81343.mol2 8.9220 81000
BDBM50257243 3CHD-results_50257243.mol2 9.1857 12000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WRG from the 3CHD 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.