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Computationally docked structures of congeneric ligands similar to BDBM92467. This Compound is an exact match to PDB HET ID ZS0 in crystal structure 3ZS0, and this crystal structure was used to guide the docking calculations.
Protein 3ZS0
Reference ZS0, BDBM92467
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM92466 3ZS0-results_92466.mol2 0.2200 1000
BDBM92467 3ZS0-results_92467.mol2 1.1368 200
BDBM92468 3ZS0-results_92468.mol2 1.1962 400
BDBM92469 3ZS0-results_92469.mol2 0.9764 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZS0 from the 3ZS0 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.