Computationally docked structures of congeneric ligands similar to BDBM50270004. 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, BDBM50270004
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50032981 2EGH-results_50032981.mol2 6.59454000000
BDBM50153713 2EGH-results_50153713.mol2 7.703742;32;438;30;48;20;1853000
BDBM50181153 2EGH-results_50181153.mol2 6.809330;58;28
BDBM50185359 2EGH-results_50185359.mol2 6.8809160
BDBM50185361 2EGH-results_50185361.mol2 6.458950
BDBM50185363 2EGH-results_50185363.mol2 7.8193313
*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.
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