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Computationally docked structures of congeneric ligands similar to BDBM22113. This Compound is an exact match to PDB HET ID TDI in crystal structure 1Y6Q, and this crystal structure was used to guide the docking calculations.
Protein 1Y6Q
Reference TDI, BDBM22113
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM22110 1Y6Q-results_22110.mol2 12.9996 0.84
BDBM22112 1Y6Q-results_22112.mol2 11.7809 0.45
BDBM22113 1Y6Q-results_22113.mol2 14.5993 0.070.00
BDBM36435 1Y6Q-results_36435.mol2 14.4655 0.070.00
BDBM36436 1Y6Q-results_36436.mol2 16.3008 0.21
BDBM36494 1Y6Q-results_36494.mol2 12.5304 0.03
BDBM36495 1Y6Q-results_36495.mol2 14.2242 0.01
BDBM36496 1Y6Q-results_36496.mol2 11.8108 0.00
BDBM36497 1Y6Q-results_36497.mol2 16.1733 0.00
BDBM36498 1Y6Q-results_36498.mol2 15.2355 0.00
BDBM50170093 1Y6Q-results_50170093.mol2 13.2341 0.08
BDBM50183258 1Y6Q-results_50183258.mol2 14.4629 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TDI from the 1Y6Q 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.