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Computationally docked structures of congeneric ligands similar to BDBM50123046. This Compound is an exact match to PDB HET ID PFA in crystal structure 1N46, and this crystal structure was used to guide the docking calculations.
Protein 1N46
Reference PFA, BDBM50123046
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50123046 1N46-results_50123046.mol2 11.9163 0.03
BDBM50123056 1N46-results_50123056.mol2 3.3063 1
BDBM50304780 1N46-results_50304780.mol2 3.2040 0.51
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PFA from the 1N46 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.