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Computationally docked structures of congeneric ligands similar to BDBM50328853. This Compound is an exact match to PDB HET ID LPN in crystal structure 3O9L, and this crystal structure was used to guide the docking calculations.
Protein 3O9L
Reference LPN, BDBM50328853
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50325178 3O9L-results_50325178.mol2 13.4481 0.09;2
BDBM50328845 3O9L-results_50328845.mol2 12.8513 8;0.31
BDBM50328847 3O9L-results_50328847.mol2 11.7916 8;0.56
BDBM50328848 3O9L-results_50328848.mol2 12.4291 19;0.40
BDBM50328849 3O9L-results_50328849.mol2 11.2123 16;2
BDBM50328850 3O9L-results_50328850.mol2 9.9789 1;36
BDBM50328851 3O9L-results_50328851.mol2 13.9368 4;91
BDBM50328852 3O9L-results_50328852.mol2 11.1457 0.18;8
BDBM50328853 3O9L-results_50328853.mol2 9.9039 0.22;0.33;12
BDBM50328855 3O9L-results_50328855.mol2 12.3316 1;0.18
BDBM50328856 3O9L-results_50328856.mol2 11.2206 0.11;2
BDBM50328859 3O9L-results_50328859.mol2 8.1400 4;0.16
BDBM50328871 3O9L-results_50328871.mol2 11.4589 3;0.31
BDBM50328873 3O9L-results_50328873.mol2 11.1007 5;0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LPN from the 3O9L 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.