BindingDB logo
myBDB logout
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 4.0482 27
BDBM16645 3R16-results_16645.mol2 3.6390 232
BDBM16646 3R16-results_16646.mol2 4.2564 227
BDBM16647 3R16-results_16647.mol2 3.3498 258
BDBM16648 3R16-results_16648.mol2 5.3576 214
BDBM16649 3R16-results_16649.mol2 3.5446 230;2500
BDBM35726 3R16-results_35726.mol2 4.8429 50
BDBM35727 3R16-results_35727.mol2 5.2468 390
BDBM35728 3R16-results_35728.mol2 4.1251 50
BDBM35729 3R16-results_35729.mol2 4.3829 52
BDBM35731 3R16-results_35731.mol2 5.4577 53
BDBM35733 3R16-results_35733.mol2 5.1505 107;9
BDBM35738 3R16-results_35738.mol2 5.1465 395
BDBM35739 3R16-results_35739.mol2 5.3202 69
BDBM35740 3R16-results_35740.mol2 4.5966 74
*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.
Zoom = SHIFT + LEFT MOUSE BUTTON