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Computationally docked structures of congeneric ligands similar to BDBM50108574. This Compound is an exact match to PDB HET ID TOR in crystal structure 3HKU, and this crystal structure was used to guide the docking calculations.
Protein 3HKU
Reference TOR, BDBM50108574
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10887 3HKU-results_10887.mol2 7.9850 450;10;5290;14
BDBM50339442 3HKU-results_50339442.mol2 5.0519 129;11
BDBM50339443 3HKU-results_50339443.mol2 7.6107 513
BDBM50339447 3HKU-results_50339447.mol2 7.2695 66;11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TOR from the 3HKU 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.