Computationally docked structures of congeneric ligands similar to BDBM35726. This Compound is an exact match to PDB HET ID 5UN in crystal structure 3R16, and this crystal structure was used to guide the docking calculations.
Protein 3R16
Reference 5UN, BDBM35726
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11041 3R16-results_11041.mol2 4.048227
BDBM16645 3R16-results_16645.mol2 3.6390232
BDBM16646 3R16-results_16646.mol2 4.2564227
BDBM16647 3R16-results_16647.mol2 3.3498258
BDBM16648 3R16-results_16648.mol2 5.3576214
BDBM16649 3R16-results_16649.mol2 3.5446230;2500
BDBM35726 3R16-results_35726.mol2 4.842950
BDBM35727 3R16-results_35727.mol2 5.2468390
BDBM35728 3R16-results_35728.mol2 4.125150
BDBM35729 3R16-results_35729.mol2 4.382952
BDBM35731 3R16-results_35731.mol2 5.457753
BDBM35733 3R16-results_35733.mol2 5.1505107;9
BDBM35738 3R16-results_35738.mol2 5.1465395
BDBM35739 3R16-results_35739.mol2 5.320269
BDBM35740 3R16-results_35740.mol2 4.596674
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5UN from the 3R16 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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