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Congeneric ligands similar to D8W
Computationally docked structures of congeneric ligands similar to
BDBM10886
. This Compound is an exact match to PDB HET ID
D8W
in crystal structure
3D8W
, and this crystal structure was used to guide the docking calculations.
Protein
3D8W
Reference
D8W
,
BDBM10886
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10870
3D8W-results_10870.mol2
5.2233
2;46;12
BDBM10886
3D8W-results_10886.mol2
5.2500
9
BDBM11427
3D8W-results_11427.mol2
4.9802
4
4
BDBM11621
3D8W-results_11621.mol2
4.8699
0.80
BDBM11623
3D8W-results_11623.mol2
5.1411
0.70
BDBM11624
3D8W-results_11624.mol2
5.0618
0.60
BDBM11628
3D8W-results_11628.mol2
3.1159
0.50
BDBM11633
3D8W-results_11633.mol2
2.8416
0.90
BDBM91712
3D8W-results_91712.mol2
5.6901
21
BDBM50155539
3D8W-results_50155539.mol2
5.6384
2
BDBM50174034
3D8W-results_50174034.mol2
4.9608
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D8W from the 3D8W 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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