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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 5.6440 310
BDBM14786 1Y2J-results_14786.mol2 3.8106 1500
BDBM14787 1Y2J-results_14787.mol2 5.8992 17000
BDBM14789 1Y2J-results_14789.mol2 7.1562 160000
BDBM14790 1Y2J-results_14790.mol2 7.1879 17000
BDBM14791 1Y2J-results_14791.mol2 5.7020 32000
BDBM14792 1Y2J-results_14792.mol2 7.1997 19000
BDBM14793 1Y2J-results_14793.mol2 8.6089 13000
BDBM14794 1Y2J-results_14794.mol2 6.0609 5900
BDBM14795 1Y2J-results_14795.mol2 7.9824 840
BDBM14796 1Y2J-results_14796.mol2 5.6496 350
BDBM14797 1Y2J-results_14797.mol2 5.8870 56
BDBM14798 1Y2J-results_14798.mol2 8.5284 33
*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.