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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 4.4649 103000
BDBM50292715 3D8Z-results_50292715.mol2 6.0935 77000
BDBM50292716 3D8Z-results_50292716.mol2 4.1648 423000
BDBM50292717 3D8Z-results_50292717.mol2 4.4316 396000
BDBM50292718 3D8Z-results_50292718.mol2 4.9490 203000
BDBM50292719 3D8Z-results_50292719.mol2 5.4682 172000
BDBM50292720 3D8Z-results_50292720.mol2 4.9935 179000
BDBM50292722 3D8Z-results_50292722.mol2 6.5504 82000;78500
BDBM50292723 3D8Z-results_50292723.mol2 5.3328 7100;11600
BDBM50292724 3D8Z-results_50292724.mol2 6.8361 6000
BDBM50331790 3D8Z-results_50331790.mol2 2.2316 37000
BDBM50331792 3D8Z-results_50331792.mol2 4.2640 193000
BDBM50342006 3D8Z-results_50342006.mol2 6.1669 61000;75000
BDBM50342007 3D8Z-results_50342007.mol2 5.8532 121000;162000
BDBM50342008 3D8Z-results_50342008.mol2 5.6138 183000;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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