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Computationally docked structures of congeneric ligands similar to BDBM50292717. This Compound is an exact match to PDB HET ID T3S in crystal structure 3D8Y, and this crystal structure was used to guide the docking calculations.
Protein 3D8Y
Reference T3S, BDBM50292717
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50292714 3D8Y-results_50292714.mol2 1.4457 103000
BDBM50292715 3D8Y-results_50292715.mol2 5.7506 77000
BDBM50292716 3D8Y-results_50292716.mol2 4.6337 423000
BDBM50292717 3D8Y-results_50292717.mol2 4.7003 396000
BDBM50292718 3D8Y-results_50292718.mol2 4.6566 203000
BDBM50292719 3D8Y-results_50292719.mol2 4.7076 172000
BDBM50292720 3D8Y-results_50292720.mol2 4.5645 179000
BDBM50292722 3D8Y-results_50292722.mol2 5.7878 82000;78500
BDBM50292723 3D8Y-results_50292723.mol2 5.5771 7100;11600
BDBM50292724 3D8Y-results_50292724.mol2 5.9784 6000
BDBM50331790 3D8Y-results_50331790.mol2 4.0622 37000
BDBM50331792 3D8Y-results_50331792.mol2 4.2338 193000
BDBM50342006 3D8Y-results_50342006.mol2 5.6654 61000;75000
BDBM50342007 3D8Y-results_50342007.mol2 6.1112 121000;162000
BDBM50342008 3D8Y-results_50342008.mol2 6.3205 183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of T3S from the 3D8Y 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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