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Computationally docked structures of congeneric ligands similar to BDBM50292724. This Compound is an exact match to PDB HET ID UA3 in crystal structure 1W4O, and this crystal structure was used to guide the docking calculations.
Protein 1W4O
Reference UA3, BDBM50292724
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1W4O-results_50118239.mol2 5.7652 647000
BDBM50292715 1W4O-results_50292715.mol2 6.7992 77000
BDBM50292718 1W4O-results_50292718.mol2 5.9982 203000
BDBM50292719 1W4O-results_50292719.mol2 6.2006 172000
BDBM50292720 1W4O-results_50292720.mol2 5.7616 179000
BDBM50292721 1W4O-results_50292721.mol2 8.6725 41
BDBM50292722 1W4O-results_50292722.mol2 5.8109 82000;78500
BDBM50292723 1W4O-results_50292723.mol2 4.6034 7100;11600
BDBM50292724 1W4O-results_50292724.mol2 6.7563 6000
BDBM50298711 1W4O-results_50298711.mol2 2.3269 7000
BDBM50331792 1W4O-results_50331792.mol2 4.2707 193000
BDBM50342006 1W4O-results_50342006.mol2 7.4112 61000;75000
BDBM50342010 1W4O-results_50342010.mol2 12.2244 27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UA3 from the 1W4O 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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