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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 5.3921 270
BDBM14786 1Y2D-results_14786.mol2 6.6367 880
BDBM14787 1Y2D-results_14787.mol2 5.1505 19000
BDBM14789 1Y2D-results_14789.mol2 5.4374 97000
BDBM14790 1Y2D-results_14790.mol2 4.8798 4600
BDBM14791 1Y2D-results_14791.mol2 5.1261 21000
BDBM14792 1Y2D-results_14792.mol2 5.3913 14000
BDBM14793 1Y2D-results_14793.mol2 4.7874 9100
BDBM14794 1Y2D-results_14794.mol2 5.0965 2000
BDBM14795 1Y2D-results_14795.mol2 5.0548 1000
BDBM14796 1Y2D-results_14796.mol2 5.1782 160
BDBM14797 1Y2D-results_14797.mol2 5.0682 19
BDBM14798 1Y2D-results_14798.mol2 4.6622 21
*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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