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Computationally docked structures of congeneric ligands similar to BDBM31914. This Compound is an exact match to PDB HET ID F01 in crystal structure 3ELC, and this crystal structure was used to guide the docking calculations.
Protein 3ELC
Reference F01, BDBM31914
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31909 3ELC-results_31909.mol2 6.1016 20500000
BDBM31910 3ELC-results_31910.mol2 7.8192 900000
BDBM31913 3ELC-results_31913.mol2 9.7433 18910000
BDBM31914 3ELC-results_31914.mol2 8.4118 2020000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F01 from the 3ELC 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.