Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to LPN
Computationally docked structures of congeneric ligands similar to
BDBM50328853
. This Compound is an exact match to PDB HET ID
LPN
in crystal structure
3O9L
, and this crystal structure was used to guide the docking calculations.
Protein
3O9L
Reference
LPN
,
BDBM50328853
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50325178
3O9L-results_50325178.mol2
13.4481
0.09;2
BDBM50328845
3O9L-results_50328845.mol2
12.8513
8;0.31
BDBM50328847
3O9L-results_50328847.mol2
11.7916
8;0.56
BDBM50328848
3O9L-results_50328848.mol2
12.4291
19;0.40
BDBM50328849
3O9L-results_50328849.mol2
11.2123
16;2
BDBM50328850
3O9L-results_50328850.mol2
9.9789
1
BDBM50328851
3O9L-results_50328851.mol2
13.9368
4
BDBM50328852
3O9L-results_50328852.mol2
11.1457
0.18;8
BDBM50328853
3O9L-results_50328853.mol2
9.9039
0.22;0.33;12
BDBM50328855
3O9L-results_50328855.mol2
12.3316
1;0.18
BDBM50328856
3O9L-results_50328856.mol2
11.2206
0.11;2
BDBM50328859
3O9L-results_50328859.mol2
8.1400
4
BDBM50328871
3O9L-results_50328871.mol2
11.4589
3
BDBM50328873
3O9L-results_50328873.mol2
11.1007
5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LPN from the 3O9L 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