Computationally docked structures of congeneric ligands similar to BDBM50292716. This Compound is an exact match to PDB HET ID TXS in crystal structure 3D8Z, and this crystal structure was used to guide the docking calculations.
Protein 3D8Z
Reference TXS, BDBM50292716
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50292714 3D8Z-results_50292714.mol2 4.4649103000
BDBM50292715 3D8Z-results_50292715.mol2 6.093577000
BDBM50292716 3D8Z-results_50292716.mol2 4.1648423000
BDBM50292717 3D8Z-results_50292717.mol2 4.4316396000
BDBM50292718 3D8Z-results_50292718.mol2 4.9490203000
BDBM50292719 3D8Z-results_50292719.mol2 5.4682172000
BDBM50292720 3D8Z-results_50292720.mol2 4.9935179000
BDBM50292722 3D8Z-results_50292722.mol2 6.550482000;78500
BDBM50292723 3D8Z-results_50292723.mol2 5.33287100;11600
BDBM50292724 3D8Z-results_50292724.mol2 6.83616000
BDBM50331790 3D8Z-results_50331790.mol2 2.231637000
BDBM50331792 3D8Z-results_50331792.mol2 4.2640193000
BDBM50342006 3D8Z-results_50342006.mol2 6.166961000;75000
BDBM50342007 3D8Z-results_50342007.mol2 5.8532121000;162000
BDBM50342008 3D8Z-results_50342008.mol2 5.6138183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TXS from the 3D8Z 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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