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Computationally docked structures of congeneric ligands similar to BDBM50329772. This Compound is an exact match to PDB HET ID J90 in crystal structure 3MHI, and this crystal structure was used to guide the docking calculations.
Protein 3MHI
Reference J90, BDBM50329772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329764 3MHI-results_50329764.mol2 4.7196 24;43
BDBM50329766 3MHI-results_50329766.mol2 5.9181 170
BDBM50329767 3MHI-results_50329767.mol2 7.7450 100
BDBM50329768 3MHI-results_50329768.mol2 3.3558 16
BDBM50329770 3MHI-results_50329770.mol2 6.1518 50;56
BDBM50329771 3MHI-results_50329771.mol2 4.0580 70;150
BDBM50329772 3MHI-results_50329772.mol2 6.6902 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J90 from the 3MHI 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.