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Congeneric ligands similar to H9K
Computationally docked structures of congeneric ligands similar to
BDBM91964
. This Compound is an exact match to PDB HET ID
H9K
in crystal structure
4FTK
, and this crystal structure was used to guide the docking calculations.
Protein
4FTK
Reference
H9K
,
BDBM91964
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91827
4FTK-results_91827.mol2
10.4022
4
4
BDBM91832
4FTK-results_91832.mol2
6.7174
1250
BDBM91963
4FTK-results_91963.mol2
6.5777
10000
BDBM91964
4FTK-results_91964.mol2
9.5289
6
4;6
BDBM50212489
4FTK-results_50212489.mol2
11.3052
8
8
BDBM50212494
4FTK-results_50212494.mol2
8.8983
1373
BDBM50212495
4FTK-results_50212495.mol2
9.1180
8
8
BDBM50212517
4FTK-results_50212517.mol2
9.5852
671
BDBM50214559
4FTK-results_50214559.mol2
9.6456
5
BDBM50214577
4FTK-results_50214577.mol2
10.1833
2
2
BDBM50214599
4FTK-results_50214599.mol2
9.5102
1
BDBM50221590
4FTK-results_50221590.mol2
7.5979
355
BDBM50221615
4FTK-results_50221615.mol2
7.2419
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H9K from the 4FTK 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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