BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50329770. This Compound is an exact match to PDB HET ID J71 in crystal structure 3MHL, and this crystal structure was used to guide the docking calculations.
Protein 3MHL
Reference J71, BDBM50329770
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329761 3MHL-results_50329761.mol2 5.9264 170
BDBM50329764 3MHL-results_50329764.mol2 5.6475 24;43
BDBM50329766 3MHL-results_50329766.mol2 5.7420 170
BDBM50329767 3MHL-results_50329767.mol2 7.1974 100
BDBM50329768 3MHL-results_50329768.mol2 4.8707 16
BDBM50329770 3MHL-results_50329770.mol2 6.6708 50;56
BDBM50329771 3MHL-results_50329771.mol2 5.1871 70;150
BDBM50329772 3MHL-results_50329772.mol2 6.3669 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J71 from the 3MHL 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.