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Computationally docked structures of congeneric ligands similar to BDBM50292722. This Compound is an exact match to PDB HET ID U3P in crystal structure 1N3Z, and this crystal structure was used to guide the docking calculations.
Protein 1N3Z
Reference U3P, BDBM50292722
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50292722 1N3Z-results_50292722.mol2 5.8912 63200
BDBM50292723 1N3Z-results_50292723.mol2 5.0254 40800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U3P from the 1N3Z 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.