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Congeneric ligands similar to 5UN
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
Display
Compound
Structure File
Surflex 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
.
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