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Computationally docked structures of congeneric ligands similar to BDBM14796. This Compound is an exact match to PDB HET ID 5DE in crystal structure 1Y2E, and this crystal structure was used to guide the docking calculations.
Protein 1Y2E
Reference 5DE, BDBM14796
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14785 1Y2E-results_14785.mol2 6.5817 270
BDBM14786 1Y2E-results_14786.mol2 5.1410 880
BDBM14787 1Y2E-results_14787.mol2 6.1093 19000
BDBM14789 1Y2E-results_14789.mol2 6.1061 97000
BDBM14790 1Y2E-results_14790.mol2 4.5798 4600
BDBM14791 1Y2E-results_14791.mol2 6.4222 21000
BDBM14792 1Y2E-results_14792.mol2 6.6327 14000
BDBM14793 1Y2E-results_14793.mol2 6.2711 9100
BDBM14794 1Y2E-results_14794.mol2 6.8416 2000
BDBM14795 1Y2E-results_14795.mol2 6.4556 1000
BDBM14796 1Y2E-results_14796.mol2 6.4551 160
BDBM14797 1Y2E-results_14797.mol2 6.0034 19
BDBM14798 1Y2E-results_14798.mol2 6.3513 21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5DE from the 1Y2E 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.