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Computationally docked structures of congeneric ligands similar to BDBM50077225. This Compound is an exact match to PDB HET ID TDG in crystal structure 3OYW, and this crystal structure was used to guide the docking calculations.
Protein 3OYW
Reference TDG, BDBM50077225
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50077225 3OYW-results_50077225.mol2 4.8747 24000;78000
BDBM50272382 3OYW-results_50272382.mol2 4.2594 >5000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TDG from the 3OYW 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.