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 5.60664300
BDBM81342 3CHD-results_81342.mol2 8.96705100
BDBM81343 3CHD-results_81343.mol2 8.922081000
BDBM50257243 3CHD-results_50257243.mol2 9.185712000
*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.
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