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Congeneric ligands similar to E65
Computationally docked structures of congeneric ligands similar to
BDBM50380143
. This Compound is an exact match to PDB HET ID
E65
in crystal structure
3SBH
, and this crystal structure was used to guide the docking calculations.
Protein
3SBH
Reference
E65
,
BDBM50380143
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50380140
3SBH-results_50380140.mol2
3.1957
2;333
BDBM50380142
3SBH-results_50380142.mol2
5.0973
57;13
BDBM50380143
3SBH-results_50380143.mol2
6.1474
52;33
BDBM50380145
3SBH-results_50380145.mol2
5.4851
61;83
BDBM50380146
3SBH-results_50380146.mol2
4.8146
100;50
BDBM50380147
3SBH-results_50380147.mol2
5.2312
77;9
BDBM50380148
3SBH-results_50380148.mol2
4.3454
0.02;17
BDBM50380149
3SBH-results_50380149.mol2
5.6740
26;14
BDBM50380150
3SBH-results_50380150.mol2
5.1681
37;13
BDBM50380153
3SBH-results_50380153.mol2
4.2181
150;220;222
BDBM50380154
3SBH-results_50380154.mol2
5.1677
30;18
BDBM50380156
3SBH-results_50380156.mol2
6.1780
93;25
BDBM50380157
3SBH-results_50380157.mol2
4.4631
50;70;67
BDBM50380158
3SBH-results_50380158.mol2
2.9862
130;200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E65 from the 3SBH 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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