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Computationally docked structures of congeneric ligands similar to BDBM50349846. This Compound is an exact match to PDB HET ID DWH in crystal structure 3MNA, and this crystal structure was used to guide the docking calculations.
Protein 3MNA
Reference DWH, BDBM50349846
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50153972 3MNA-results_50153972.mol2 4.9051 23
BDBM50167358 3MNA-results_50167358.mol2 4.0892 39
BDBM50167362 3MNA-results_50167362.mol2 4.7227 38
BDBM50349845 3MNA-results_50349845.mol2 3.8119 435
BDBM50349846 3MNA-results_50349846.mol2 4.5363 41
BDBM50349848 3MNA-results_50349848.mol2 5.0593 561
BDBM50349849 3MNA-results_50349849.mol2 4.7535 412
BDBM50349850 3MNA-results_50349850.mol2 4.9346 37
BDBM50349851 3MNA-results_50349851.mol2 6.1785 119
BDBM50349859 3MNA-results_50349859.mol2 3.9913 376
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DWH from the 3MNA 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.