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Congeneric ligands similar to EAA
Computationally docked structures of congeneric ligands similar to
BDBM50186231
. This Compound is an exact match to PDB HET ID
EAA
in crystal structure
11GS
, and this crystal structure was used to guide the docking calculations.
Protein
11GS
Reference
EAA
,
BDBM50186231
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50186226
11GS-results_50186226.mol2
1.7433
15046
BDBM50186228
11GS-results_50186228.mol2
0.5327
992
BDBM50186229
11GS-results_50186229.mol2
1.5717
704
BDBM50186231
11GS-results_50186231.mol2
1.0461
26000;4000;3400
BDBM50300261
11GS-results_50300261.mol2
0.8154
4000
BDBM50300262
11GS-results_50300262.mol2
1.3005
3600
BDBM50300263
11GS-results_50300263.mol2
1.6363
3900
BDBM50300264
11GS-results_50300264.mol2
1.6308
>40000
BDBM50300265
11GS-results_50300265.mol2
1.0489
3800
BDBM50300266
11GS-results_50300266.mol2
1.5276
5400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EAA from the 11GS 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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