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Computationally docked structures of congeneric ligands similar to BDBM14010. This Compound is an exact match to PDB HET ID U49 in crystal structure 1LD8, and this crystal structure was used to guide the docking calculations.
Protein 1LD8
Reference U49, BDBM14010
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14009 1LD8-results_14009.mol2 0.3051 4;650
BDBM14010 1LD8-results_14010.mol2 0.5338 2;3900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U49 from the 1LD8 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.