Computationally docked structures of congeneric ligands similar to BDBM50329771. This Compound is an exact match to PDB HET ID JS7 in crystal structure 3M3X, and this crystal structure was used to guide the docking calculations.
Protein 3M3X
Reference JS7, BDBM50329771
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50320031 3M3X-results_50320031.mol2 6.179028
BDBM50320033 3M3X-results_50320033.mol2 6.340625
BDBM50329762 3M3X-results_50329762.mol2 5.6929420
BDBM50329765 3M3X-results_50329765.mol2 4.8258110;350
BDBM50329766 3M3X-results_50329766.mol2 3.3671170
BDBM50329767 3M3X-results_50329767.mol2 3.4268100
BDBM50329768 3M3X-results_50329768.mol2 5.416616
BDBM50329770 3M3X-results_50329770.mol2 4.542150;56
BDBM50329771 3M3X-results_50329771.mol2 4.356570;150
BDBM50329772 3M3X-results_50329772.mol2 4.9868200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JS7 from the 3M3X 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.
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