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Computationally docked structures of congeneric ligands similar to BDBM50292722. This Compound is an exact match to PDB HET ID U3P in crystal structure 1O0N, and this crystal structure was used to guide the docking calculations.
Protein 1O0N
Reference U3P, BDBM50292722
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1O0N-results_50118239.mol2 4.5079 647000
BDBM50292715 1O0N-results_50292715.mol2 6.9238 77000
BDBM50292718 1O0N-results_50292718.mol2 5.4042 203000
BDBM50292719 1O0N-results_50292719.mol2 5.6382 172000
BDBM50292720 1O0N-results_50292720.mol2 5.9301 179000
BDBM50292721 1O0N-results_50292721.mol2 10.3487 41
BDBM50292722 1O0N-results_50292722.mol2 5.8190 82000;78500
BDBM50292723 1O0N-results_50292723.mol2 5.4284 7100;11600
BDBM50292724 1O0N-results_50292724.mol2 5.5121 6000
BDBM50310540 1O0N-results_50310540.mol2 2.8388 844200
BDBM50331792 1O0N-results_50331792.mol2 4.2058 193000
BDBM50342006 1O0N-results_50342006.mol2 5.8094 61000;75000
BDBM50342010 1O0N-results_50342010.mol2 9.4494 27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U3P from the 1O0N 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.