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 5.2060310
BDBM14786 1Y2H-results_14786.mol2 2.54121500
BDBM14787 1Y2H-results_14787.mol2 4.940317000
BDBM14789 1Y2H-results_14789.mol2 5.2881160000
BDBM14790 1Y2H-results_14790.mol2 5.102217000
BDBM14791 1Y2H-results_14791.mol2 5.523832000
BDBM14792 1Y2H-results_14792.mol2 5.444219000
BDBM14793 1Y2H-results_14793.mol2 5.937213000
BDBM14794 1Y2H-results_14794.mol2 5.27635900
BDBM14795 1Y2H-results_14795.mol2 5.1330840
BDBM14796 1Y2H-results_14796.mol2 5.0838350
BDBM14797 1Y2H-results_14797.mol2 5.348456
BDBM14798 1Y2H-results_14798.mol2 4.324833
*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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