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Computationally docked structures of congeneric ligands similar to BDBM50388906. This Compound is an exact match to PDB HET ID ZYL in crystal structure 4F6X, and this crystal structure was used to guide the docking calculations.
Protein 4F6X
Reference ZYL, BDBM50388906
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50388906 4F6X-results_50388906.mol2 6.5353 45300;33000
BDBM50388907 4F6X-results_50388907.mol2 10.4758 >300000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYL from the 4F6X 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.