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Computationally docked structures of congeneric ligands similar to BDBM50008515. This Compound is an exact match to PDB HET ID T3 in crystal structure 1BSX, and this crystal structure was used to guide the docking calculations.
Protein 1BSX
Reference T3, BDBM50008515
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18862 1BSX-results_18862.mol2 5.4212 0.05;0.04
BDBM18863 1BSX-results_18863.mol2 9.7730 0.11
BDBM18864 1BSX-results_18864.mol2 7.3736 0.02
BDBM50178971 1BSX-results_50178971.mol2 8.0285 0.26
BDBM50275225 1BSX-results_50275225.mol2 7.2973 271
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of T3 from the 1BSX 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.