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Computationally docked structures of congeneric ligands similar to BDBM50153713. This Compound is an exact match to PDB HET ID FOM in crystal structure 1ONP, and this crystal structure was used to guide the docking calculations.
Protein 1ONP
Reference FOM, BDBM50153713
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50032981 1ONP-results_50032981.mol2 5.4388 4000000
BDBM50153713 1ONP-results_50153713.mol2 7.6853 42;32;438;30;48;20
BDBM50181153 1ONP-results_50181153.mol2 7.4169 30;58;28
BDBM50185359 1ONP-results_50185359.mol2 5.7833 160
BDBM50185363 1ONP-results_50185363.mol2 7.7314 313
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FOM from the 1ONP 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.