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Computationally docked structures of congeneric ligands similar to BDBM81343. This Compound is an exact match to PDB HET ID ZRG in crystal structure 3CHC, and this crystal structure was used to guide the docking calculations.
Protein 3CHC
Reference ZRG, BDBM81343
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM81343 3CHC-results_81343.mol2 9.6769 81000
BDBM50257243 3CHC-results_50257243.mol2 12.0281 12000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZRG from the 3CHC 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.