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Computationally docked structures of congeneric ligands similar to BDBM50292718. This Compound is an exact match to PDB HET ID U4S in crystal structure 3D7B, and this crystal structure was used to guide the docking calculations.
Protein 3D7B
Reference U4S, BDBM50292718
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3D7B-results_50118239.mol2 4.7401 647000
BDBM50292714 3D7B-results_50292714.mol2 1.0551 103000
BDBM50292715 3D7B-results_50292715.mol2 3.4098 77000
BDBM50292716 3D7B-results_50292716.mol2 1.4584 423000
BDBM50292717 3D7B-results_50292717.mol2 1.4252 396000
BDBM50292718 3D7B-results_50292718.mol2 2.4705 203000
BDBM50292719 3D7B-results_50292719.mol2 2.4754 172000
BDBM50292720 3D7B-results_50292720.mol2 2.4825 179000
BDBM50292722 3D7B-results_50292722.mol2 3.3892 82000;78500
BDBM50292723 3D7B-results_50292723.mol2 4.8059 7100;11600
BDBM50292724 3D7B-results_50292724.mol2 3.9638 6000
BDBM50342006 3D7B-results_50342006.mol2 5.0055 61000;75000
BDBM50342007 3D7B-results_50342007.mol2 4.0569 121000;162000
BDBM50342008 3D7B-results_50342008.mol2 3.4047 183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U4S from the 3D7B 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.