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Congeneric ligands similar to 794
Computationally docked structures of congeneric ligands similar to
BDBM13952
. This Compound is an exact match to PDB HET ID
794
in crystal structure
1NO6
, and this crystal structure was used to guide the docking calculations.
Protein
1NO6
Reference
794
,
BDBM13952
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13951
1NO6-results_13951.mol2
11.8358
100000
BDBM13952
1NO6-results_13952.mol2
12.6367
158489
26000
BDBM13958
1NO6-results_13958.mol2
12.1328
17000;25119
BDBM50118757
1NO6-results_50118757.mol2
9.8909
1700000;1698244
BDBM50118777
1NO6-results_50118777.mol2
10.2287
1100000;1096478;1090000
BDBM50118789
1NO6-results_50118789.mol2
10.0006
23000;22909
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 794 from the 1NO6 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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