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 8.8892810
BDBM8098 1LF3-results_8098.mol2 4.3790110
BDBM8101 1LF3-results_8101.mol2 4.857552
BDBM8108 1LF3-results_8108.mol2 10.4819110
BDBM50071549 1LF3-results_50071549.mol2 8.8772590;>30000
BDBM50076285 1LF3-results_50076285.mol2 3.15103
BDBM50076286 1LF3-results_50076286.mol2 7.5614220
BDBM50076287 1LF3-results_50076287.mol2 11.25694
BDBM50076288 1LF3-results_50076288.mol2 13.52089
BDBM50076289 1LF3-results_50076289.mol2 11.2666100
BDBM50076290 1LF3-results_50076290.mol2 8.7139300
BDBM50076291 1LF3-results_50076291.mol2 11.96192
BDBM50076293 1LF3-results_50076293.mol2 12.37005
BDBM50076294 1LF3-results_50076294.mol2 1.95924
BDBM50297442 1LF3-results_50297442.mol2 7.292811773
*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.
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