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Congeneric ligands similar to 968
Computationally docked structures of congeneric ligands similar to
BDBM13958
. This Compound is an exact match to PDB HET ID
968
in crystal structure
1ONZ
, and this crystal structure was used to guide the docking calculations.
Protein
1ONZ
Reference
968
,
BDBM13958
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13951
1ONZ-results_13951.mol2
12.5267
100000
BDBM13953
1ONZ-results_13953.mol2
16.0507
1100;631
BDBM13957
1ONZ-results_13957.mol2
12.2572
39000;39811
BDBM13958
1ONZ-results_13958.mol2
12.4035
17000;25119
BDBM13960
1ONZ-results_13960.mol2
12.0187
60000;39811
BDBM13961
1ONZ-results_13961.mol2
11.7810
35000
BDBM13962
1ONZ-results_13962.mol2
12.6405
24000;25119
BDBM50118757
1ONZ-results_50118757.mol2
10.6773
1700000;1698244
BDBM50118768
1ONZ-results_50118768.mol2
9.6077
1100000;1258925;1090000
BDBM50118777
1ONZ-results_50118777.mol2
10.0138
1100000;1096478;1090000
BDBM50118789
1ONZ-results_50118789.mol2
10.0459
23000;22909
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 968 from the 1ONZ 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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