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Congeneric ligands similar to E2I
Computationally docked structures of congeneric ligands similar to
BDBM50380149
. This Compound is an exact match to PDB HET ID
E2I
in crystal structure
3SAP
, and this crystal structure was used to guide the docking calculations.
Protein
3SAP
Reference
E2I
,
BDBM50380149
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50380140
3SAP-results_50380140.mol2
4.3861
2;333
BDBM50380142
3SAP-results_50380142.mol2
6.3851
57;13
BDBM50380143
3SAP-results_50380143.mol2
6.6502
52;33
BDBM50380145
3SAP-results_50380145.mol2
6.4152
61;83
BDBM50380147
3SAP-results_50380147.mol2
6.5703
77;9
BDBM50380148
3SAP-results_50380148.mol2
5.7165
0.02;17
BDBM50380149
3SAP-results_50380149.mol2
6.6282
26;14
BDBM50380150
3SAP-results_50380150.mol2
6.4944
37;13
BDBM50380151
3SAP-results_50380151.mol2
5.6630
200;100
BDBM50380152
3SAP-results_50380152.mol2
4.9847
270;140;143
BDBM50380154
3SAP-results_50380154.mol2
6.6415
30;18
BDBM50380156
3SAP-results_50380156.mol2
6.8086
93;25
BDBM50380157
3SAP-results_50380157.mol2
5.9118
50;70;67
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E2I from the 3SAP 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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