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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 1NXK, and this crystal structure was used to guide the docking calculations.
Protein 1NXK
Reference STU, BDBM2579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50059889 1NXK-results_50059889.mol2 11.4424 150;36;400;700;660;1700;3400
BDBM50295809 1NXK-results_50295809.mol2 7.3418 >1000
BDBM50295810 1NXK-results_50295810.mol2 7.6179 540
BDBM50295811 1NXK-results_50295811.mol2 7.8601 >1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 1NXK 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.