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Computationally docked structures of congeneric ligands similar to BDBM50243046. This Compound is an exact match to PDB HET ID C73 in crystal structure 3PA5, and this crystal structure was used to guide the docking calculations.
Protein 3PA5
Reference C73, BDBM50243046
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50242824 3PA5-results_50242824.mol2 6.5271 9
BDBM50242893 3PA5-results_50242893.mol2 6.0554 14
BDBM50243046 3PA5-results_50243046.mol2 6.3495 10
BDBM50243048 3PA5-results_50243048.mol2 6.5407 10
BDBM50243098 3PA5-results_50243098.mol2 6.4343 13
BDBM50243259 3PA5-results_50243259.mol2 6.2336 170
BDBM50243260 3PA5-results_50243260.mol2 5.9470 160
BDBM50332172 3PA5-results_50332172.mol2 5.0521 2
BDBM50332176 3PA5-results_50332176.mol2 6.7656 746
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C73 from the 3PA5 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.