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Computationally docked structures of congeneric ligands similar to BDBM27878. This Compound is an exact match to PDB HET ID AXA in crystal structure 3DNG, and this crystal structure was used to guide the docking calculations.
Protein 3DNG
Reference AXA, BDBM27878
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27877 3DNG-results_27877.mol2 12.3545 57
BDBM27878 3DNG-results_27878.mol2 9.3191 7
BDBM50386430 3DNG-results_50386430.mol2 7.2042 3200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AXA from the 3DNG 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.