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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 6.1790 28
BDBM50320033 3M3X-results_50320033.mol2 6.3406 25
BDBM50329762 3M3X-results_50329762.mol2 5.6929 420
BDBM50329765 3M3X-results_50329765.mol2 4.8258 110;350
BDBM50329766 3M3X-results_50329766.mol2 3.3671 170
BDBM50329767 3M3X-results_50329767.mol2 3.4268 100
BDBM50329768 3M3X-results_50329768.mol2 5.4166 16
BDBM50329770 3M3X-results_50329770.mol2 4.5421 50;56
BDBM50329771 3M3X-results_50329771.mol2 4.3565 70;150
BDBM50329772 3M3X-results_50329772.mol2 4.9868 200
*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.