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Computationally docked structures of congeneric ligands similar to BDBM50292720. This Compound is an exact match to PDB HET ID U2S in crystal structure 3D6P, and this crystal structure was used to guide the docking calculations.
Protein 3D6P
Reference U2S, BDBM50292720
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3D6P-results_50118239.mol2 3.7014 647000
BDBM50292714 3D6P-results_50292714.mol2 0.4588 103000
BDBM50292715 3D6P-results_50292715.mol2 2.7195 77000
BDBM50292716 3D6P-results_50292716.mol2 1.9474 423000
BDBM50292717 3D6P-results_50292717.mol2 1.9645 396000
BDBM50292718 3D6P-results_50292718.mol2 2.3530 203000
BDBM50292719 3D6P-results_50292719.mol2 2.2114 172000
BDBM50292720 3D6P-results_50292720.mol2 2.2993 179000
BDBM50292722 3D6P-results_50292722.mol2 4.7104 82000;78500
BDBM50292723 3D6P-results_50292723.mol2 4.0636 7100;11600
BDBM50292724 3D6P-results_50292724.mol2 4.6616 6000
BDBM50342006 3D6P-results_50342006.mol2 3.0914 61000;75000
BDBM50342007 3D6P-results_50342007.mol2 3.6755 121000;162000
BDBM50342008 3D6P-results_50342008.mol2 4.8936 183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2S from the 3D6P 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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