Computationally docked structures of congeneric ligands similar to BDBM14798. This Compound is an exact match to PDB HET ID 7DE in crystal structure 1Y2J, and this crystal structure was used to guide the docking calculations.
Protein 1Y2J
Reference 7DE, BDBM14798
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14785 1Y2J-results_14785.mol2 5.6440310
BDBM14786 1Y2J-results_14786.mol2 3.81061500
BDBM14787 1Y2J-results_14787.mol2 5.899217000
BDBM14789 1Y2J-results_14789.mol2 7.1562160000
BDBM14790 1Y2J-results_14790.mol2 7.187917000
BDBM14791 1Y2J-results_14791.mol2 5.702032000
BDBM14792 1Y2J-results_14792.mol2 7.199719000
BDBM14793 1Y2J-results_14793.mol2 8.608913000
BDBM14794 1Y2J-results_14794.mol2 6.06095900
BDBM14795 1Y2J-results_14795.mol2 7.9824840
BDBM14796 1Y2J-results_14796.mol2 5.6496350
BDBM14797 1Y2J-results_14797.mol2 5.887056
BDBM14798 1Y2J-results_14798.mol2 8.528433
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7DE from the 1Y2J 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.
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