Computationally docked structures of congeneric ligands similar to BDBM14794. This Compound is an exact match to PDB HET ID 4DE in crystal structure 1Y2D, and this crystal structure was used to guide the docking calculations.
Protein 1Y2D
Reference 4DE, BDBM14794
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14785 1Y2D-results_14785.mol2 5.3921270
BDBM14786 1Y2D-results_14786.mol2 6.6367880
BDBM14787 1Y2D-results_14787.mol2 5.150519000
BDBM14789 1Y2D-results_14789.mol2 5.437497000
BDBM14790 1Y2D-results_14790.mol2 4.87984600
BDBM14791 1Y2D-results_14791.mol2 5.126121000
BDBM14792 1Y2D-results_14792.mol2 5.391314000
BDBM14793 1Y2D-results_14793.mol2 4.78749100
BDBM14794 1Y2D-results_14794.mol2 5.09652000
BDBM14795 1Y2D-results_14795.mol2 5.05481000
BDBM14796 1Y2D-results_14796.mol2 5.1782160
BDBM14797 1Y2D-results_14797.mol2 5.068219
BDBM14798 1Y2D-results_14798.mol2 4.662221
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4DE from the 1Y2D 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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