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Computationally docked structures of congeneric ligands similar to BDBM2579. This Compound is an exact match to PDB HET ID STU in crystal structure 1AQ1, and this crystal structure was used to guide the docking calculations.
Protein 1AQ1
Reference STU, BDBM2579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2579 1AQ1-results_2579.mol2 10.8132 2;6
BDBM17054 1AQ1-results_17054.mol2 11.6176 30
BDBM17140 1AQ1-results_17140.mol2 8.1524 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 1AQ1 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.