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Congeneric ligands similar to E38
Computationally docked structures of congeneric ligands similar to
BDBM50329835
. This Compound is an exact match to PDB HET ID
E38
in crystal structure
3M96
, and this crystal structure was used to guide the docking calculations.
Protein
3M96
Reference
E38
,
BDBM50329835
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329833
3M96-results_50329833.mol2
6.9702
100
BDBM50329834
3M96-results_50329834.mol2
7.1957
20;1800
BDBM50329835
3M96-results_50329835.mol2
7.4380
60
BDBM50329836
3M96-results_50329836.mol2
7.9288
0.03
30
BDBM50380138
3M96-results_50380138.mol2
7.5550
50;33
BDBM50380139
3M96-results_50380139.mol2
6.9400
110;250
BDBM50380140
3M96-results_50380140.mol2
6.3861
2;333
BDBM50380141
3M96-results_50380141.mol2
8.0654
180;67
BDBM50380146
3M96-results_50380146.mol2
6.3634
100;50
BDBM50380151
3M96-results_50380151.mol2
7.3170
200;100
BDBM50380152
3M96-results_50380152.mol2
7.1419
270;140;143
BDBM50380153
3M96-results_50380153.mol2
6.9687
150;220;222
BDBM50380155
3M96-results_50380155.mol2
7.6198
79;67
BDBM50380158
3M96-results_50380158.mol2
6.7863
130;200
BDBM50380159
3M96-results_50380159.mol2
7.6851
37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E38 from the 3M96 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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