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Computationally docked structures of congeneric ligands similar to BDBM50292719. This Compound is an exact match to PDB HET ID U3S in crystal structure 3D6Q, and this crystal structure was used to guide the docking calculations.
Protein 3D6Q
Reference U3S, BDBM50292719
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3D6Q-results_50118239.mol2 5.3470 647000
BDBM50292714 3D6Q-results_50292714.mol2 4.3221 103000
BDBM50292715 3D6Q-results_50292715.mol2 6.0014 77000
BDBM50292716 3D6Q-results_50292716.mol2 2.0762 423000
BDBM50292717 3D6Q-results_50292717.mol2 3.2741 396000
BDBM50292718 3D6Q-results_50292718.mol2 4.4945 203000
BDBM50292719 3D6Q-results_50292719.mol2 5.0713 172000
BDBM50292720 3D6Q-results_50292720.mol2 4.1597 179000
BDBM50292722 3D6Q-results_50292722.mol2 6.1971 82000;78500
BDBM50292723 3D6Q-results_50292723.mol2 2.7204 7100;11600
BDBM50292724 3D6Q-results_50292724.mol2 4.9489 6000
BDBM50342006 3D6Q-results_50342006.mol2 5.2200 61000;75000
BDBM50342007 3D6Q-results_50342007.mol2 4.1829 121000;162000
BDBM50342008 3D6Q-results_50342008.mol2 3.4208 183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U3S from the 3D6Q 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.