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Computationally docked structures of congeneric ligands similar to BDBM13469. This Compound is an exact match to PDB HET ID DFJ in crystal structure 2CNE, and this crystal structure was used to guide the docking calculations.
Protein 2CNE
Reference DFJ, BDBM13469
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13468 2CNE-results_13468.mol2 11.1875 33000
BDBM13469 2CNE-results_13469.mol2 15.9180 22
BDBM13470 2CNE-results_13470.mol2 16.0305 46
BDBM13471 2CNE-results_13471.mol2 14.8118 42
BDBM13472 2CNE-results_13472.mol2 13.6372 1700;1750
BDBM50088877 2CNE-results_50088877.mol2 15.4390 650000
BDBM50131104 2CNE-results_50131104.mol2 8.1206 1410
BDBM50131550 2CNE-results_50131550.mol2 15.4535 2
BDBM50243240 2CNE-results_50243240.mol2 6.2002 24
BDBM50341987 2CNE-results_50341987.mol2 19.3994 26
BDBM50379185 2CNE-results_50379185.mol2 2.4968 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DFJ from the 2CNE 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.