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Computationally docked structures of congeneric ligands similar to BDBM17345. This Compound is an exact match to PDB HET ID 618 in crystal structure 2I3I, and this crystal structure was used to guide the docking calculations.
Protein 2I3I
Reference 618, BDBM17345
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17345 2I3I-results_17345.mol2 9.8995 50
BDBM17347 2I3I-results_17347.mol2 9.2755 280
BDBM17348 2I3I-results_17348.mol2 5.0662 4190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 618 from the 2I3I 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.