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Computationally docked structures of congeneric ligands similar to BDBM50292723. This Compound is an exact match to PDB HET ID U2P in crystal structure 1O0M, and this crystal structure was used to guide the docking calculations.
Protein 1O0M
Reference U2P, BDBM50292723
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1O0M-results_50118239.mol2 6.0870 647000
BDBM50233301 1O0M-results_50233301.mol2 1.9942 103000;20100
BDBM50292715 1O0M-results_50292715.mol2 5.6912 77000
BDBM50292717 1O0M-results_50292717.mol2 3.4414 396000
BDBM50292718 1O0M-results_50292718.mol2 4.0312 203000
BDBM50292719 1O0M-results_50292719.mol2 4.3528 172000
BDBM50292720 1O0M-results_50292720.mol2 4.4456 179000
BDBM50292722 1O0M-results_50292722.mol2 4.1952 82000;78500
BDBM50292723 1O0M-results_50292723.mol2 6.7166 7100;11600
BDBM50292724 1O0M-results_50292724.mol2 4.6678 6000
BDBM50331792 1O0M-results_50331792.mol2 3.0823 193000
BDBM50342006 1O0M-results_50342006.mol2 6.2588 61000;75000
BDBM50342010 1O0M-results_50342010.mol2 7.3806 27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2P from the 1O0M 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.