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Computationally docked structures of congeneric ligands similar to BDBM50115668. This Compound is an exact match to PDB HET ID B72 in crystal structure 3IMY, and this crystal structure was used to guide the docking calculations.
Protein 3IMY
Reference B72, BDBM50115668
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50105667 3IMY-results_50105667.mol2 9.2812 3600
BDBM50105669 3IMY-results_50105669.mol2 9.7398 90
BDBM50115668 3IMY-results_50115668.mol2 11.8185 0.10;0.20
BDBM50130596 3IMY-results_50130596.mol2 11.7351 0.36
BDBM50275257 3IMY-results_50275257.mol2 10.5344 7
BDBM50275259 3IMY-results_50275259.mol2 12.7416 87
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B72 from the 3IMY 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.