BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50076289. This Compound is an exact match to PDB HET ID EH5 in crystal structure 1LF3, and this crystal structure was used to guide the docking calculations.
Protein 1LF3
Reference EH5, BDBM50076289
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8089 1LF3-results_8089.mol2 8.8892 810
BDBM8098 1LF3-results_8098.mol2 4.3790 110
BDBM8101 1LF3-results_8101.mol2 4.8575 52
BDBM8108 1LF3-results_8108.mol2 10.4819 110
BDBM50071549 1LF3-results_50071549.mol2 8.8772 590;>30000
BDBM50076285 1LF3-results_50076285.mol2 3.1510 3
BDBM50076286 1LF3-results_50076286.mol2 7.5614 220
BDBM50076287 1LF3-results_50076287.mol2 11.2569 4
BDBM50076288 1LF3-results_50076288.mol2 13.5208 9
BDBM50076289 1LF3-results_50076289.mol2 11.2666 100
BDBM50076290 1LF3-results_50076290.mol2 8.7139 300
BDBM50076291 1LF3-results_50076291.mol2 11.9619 2
BDBM50076293 1LF3-results_50076293.mol2 12.3700 5
BDBM50076294 1LF3-results_50076294.mol2 1.9592 4
BDBM50297442 1LF3-results_50297442.mol2 7.2928 11773
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EH5 from the 1LF3 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