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Computationally docked structures of congeneric ligands similar to BDBM14773. This Compound is an exact match to PDB HET ID CIO in crystal structure 1XLX, and this crystal structure was used to guide the docking calculations.
Protein 1XLX
Reference CIO, BDBM14773
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14361 1XLX-results_14361.mol2 7.1358 570
BDBM14771 1XLX-results_14771.mol2 6.9069 960
BDBM14773 1XLX-results_14773.mol2 9.5194 25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CIO from the 1XLX 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.