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Computationally docked structures of congeneric ligands similar to BDBM772. This Compound is an exact match to PDB HET ID BEN in crystal structure 1RTF, and this crystal structure was used to guide the docking calculations.
Protein 1RTF
Reference BEN, BDBM772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50138663 1RTF-results_50138663.mol2 4.7666 >100000
BDBM50157082 1RTF-results_50157082.mol2 6.1170 34564
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BEN from the 1RTF 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.