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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 2EGH, and this crystal structure was used to guide the docking calculations.
Protein 2EGH
Reference FOM, BDBM50153713
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50032981 2EGH-results_50032981.mol2 6.5945 4000000
BDBM50153713 2EGH-results_50153713.mol2 7.7037 42;32;438;30;48;20
BDBM50181153 2EGH-results_50181153.mol2 6.8093 30;58;28
BDBM50185359 2EGH-results_50185359.mol2 6.8809 160
BDBM50185361 2EGH-results_50185361.mol2 6.4589 50
BDBM50185363 2EGH-results_50185363.mol2 7.8193 313
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FOM from the 2EGH 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.