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Congeneric ligands similar to JS7
Computationally docked structures of congeneric ligands similar to
BDBM50329771
. This Compound is an exact match to PDB HET ID
JS7
in crystal structure
3M3X
, and this crystal structure was used to guide the docking calculations.
Protein
3M3X
Reference
JS7
,
BDBM50329771
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50320031
3M3X-results_50320031.mol2
6.1790
28
BDBM50320033
3M3X-results_50320033.mol2
6.3406
25
BDBM50329762
3M3X-results_50329762.mol2
5.6929
420
BDBM50329765
3M3X-results_50329765.mol2
4.8258
110;350
BDBM50329766
3M3X-results_50329766.mol2
3.3671
170
BDBM50329767
3M3X-results_50329767.mol2
3.4268
100
BDBM50329768
3M3X-results_50329768.mol2
5.4166
16
BDBM50329770
3M3X-results_50329770.mol2
4.5421
50;56
BDBM50329771
3M3X-results_50329771.mol2
4.3565
70;150
BDBM50329772
3M3X-results_50329772.mol2
4.9868
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JS7 from the 3M3X 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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