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Computationally docked structures of congeneric ligands similar to BDBM50078312. This Compound is an exact match to PDB HET ID CRP in crystal structure 7STD, and this crystal structure was used to guide the docking calculations.
Protein 7STD
Reference CRP, BDBM50078312
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50080936 7STD-results_50080936.mol2 6.1314 2;0.05;0.03
BDBM50086741 7STD-results_50086741.mol2 6.8122 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CRP from the 7STD 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.