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Congeneric ligands similar to PO1
Computationally docked structures of congeneric ligands similar to
BDBM13426
. This Compound is an exact match to PDB HET ID
PO1
in crystal structure
2GD8
, and this crystal structure was used to guide the docking calculations.
Protein
2GD8
Reference
PO1
,
BDBM13426
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13424
2GD8-results_13424.mol2
0.8020
376
BDBM13425
2GD8-results_13425.mol2
4.8307
526
BDBM13426
2GD8-results_13426.mol2
4.5412
379
BDBM13427
2GD8-results_13427.mol2
4.5620
332
BDBM13428
2GD8-results_13428.mol2
4.4721
290
BDBM50134329
2GD8-results_50134329.mol2
0.7070
42;23;9;10;56
BDBM50171450
2GD8-results_50171450.mol2
1.0304
376
BDBM50200936
2GD8-results_50200936.mol2
3.4909
3750
BDBM50200940
2GD8-results_50200940.mol2
4.0895
10330
526
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PO1 from the 2GD8 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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