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Computationally docked structures of congeneric ligands similar to BDBM14797. This Compound is an exact match to PDB HET ID 6DE in crystal structure 1Y2H, and this crystal structure was used to guide the docking calculations.
Protein 1Y2H
Reference 6DE, BDBM14797
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14785 1Y2H-results_14785.mol2 5.2060 310
BDBM14786 1Y2H-results_14786.mol2 2.5412 1500
BDBM14787 1Y2H-results_14787.mol2 4.9403 17000
BDBM14789 1Y2H-results_14789.mol2 5.2881 160000
BDBM14790 1Y2H-results_14790.mol2 5.1022 17000
BDBM14791 1Y2H-results_14791.mol2 5.5238 32000
BDBM14792 1Y2H-results_14792.mol2 5.4442 19000
BDBM14793 1Y2H-results_14793.mol2 5.9372 13000
BDBM14794 1Y2H-results_14794.mol2 5.2763 5900
BDBM14795 1Y2H-results_14795.mol2 5.1330 840
BDBM14796 1Y2H-results_14796.mol2 5.0838 350
BDBM14797 1Y2H-results_14797.mol2 5.3484 56
BDBM14798 1Y2H-results_14798.mol2 4.3248 33
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 6DE from the 1Y2H 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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