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Computationally docked structures of congeneric ligands similar to BDBM50223484. This Compound is an exact match to PDB HET ID M54 in crystal structure 2R0U, and this crystal structure was used to guide the docking calculations.
Protein 2R0U
Reference M54, BDBM50223484
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50223452 2R0U-results_50223452.mol2 8.7630 2
BDBM50223458 2R0U-results_50223458.mol2 7.0225 4
BDBM50223461 2R0U-results_50223461.mol2 6.4139 4
BDBM50223470 2R0U-results_50223470.mol2 9.6196 2
BDBM50223481 2R0U-results_50223481.mol2 5.6943 9
BDBM50223486 2R0U-results_50223486.mol2 4.7574 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M54 from the 2R0U 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.