BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50329835. This Compound is an exact match to PDB HET ID E38 in crystal structure 3M96, and this crystal structure was used to guide the docking calculations.
Protein 3M96
Reference E38, BDBM50329835
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3M96-results_50329833.mol2 6.9702 100
BDBM50329834 3M96-results_50329834.mol2 7.1957 20;1800
BDBM50329835 3M96-results_50329835.mol2 7.4380 60
BDBM50329836 3M96-results_50329836.mol2 7.9288 30
BDBM50380138 3M96-results_50380138.mol2 7.5550 50;33
BDBM50380139 3M96-results_50380139.mol2 6.9400 110;250
BDBM50380140 3M96-results_50380140.mol2 6.3861 130;140;330;430
BDBM50380141 3M96-results_50380141.mol2 8.0654 180;67
BDBM50380146 3M96-results_50380146.mol2 6.3634 100;50
BDBM50380151 3M96-results_50380151.mol2 7.3170 200;100
BDBM50380152 3M96-results_50380152.mol2 7.1419 270;140
BDBM50380153 3M96-results_50380153.mol2 6.9687 150;220
BDBM50380155 3M96-results_50380155.mol2 7.6198 79;67
BDBM50380158 3M96-results_50380158.mol2 6.7863 130;200
BDBM50380159 3M96-results_50380159.mol2 7.6851 37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E38 from the 3M96 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.
Zoom = SHIFT + LEFT MOUSE BUTTON