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Computationally docked structures of congeneric ligands similar to BDBM10883. This Compound is an exact match to PDB HET ID I7A in crystal structure 2POU, and this crystal structure was used to guide the docking calculations.
Protein 2POU
Reference I7A, BDBM10883
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10863 2POU-results_10863.mol2 3.3585 110;110000;9090756;9099133560
BDBM10867 2POU-results_10867.mol2 6.1279 75;75000;13332144;1333521490
BDBM10883 2POU-results_10883.mol2 5.6991 3838;40
BDBM11374 2POU-results_11374.mol2 3.4687 21
BDBM11608 2POU-results_11608.mol2 3.6441 50
BDBM12161 2POU-results_12161.mol2 5.4447 76
BDBM50025093 2POU-results_50025093.mol2 3.1967 18
BDBM50079043 2POU-results_50079043.mol2 5.5745 63;28;35727284
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I7A from the 2POU 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.