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Congeneric ligands similar to HK4
Computationally docked structures of congeneric ligands similar to
BDBM50221589
. This Compound is an exact match to PDB HET ID
HK4
in crystal structure
4FST
, and this crystal structure was used to guide the docking calculations.
Protein
4FST
Reference
HK4
,
BDBM50221589
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91895
4FST-results_91895.mol2
7.4557
10000
BDBM50214577
4FST-results_50214577.mol2
7.8780
2
2
BDBM50221568
4FST-results_50221568.mol2
8.3674
25
BDBM50221575
4FST-results_50221575.mol2
6.4479
2
BDBM50221583
4FST-results_50221583.mol2
9.2491
19
BDBM50221586
4FST-results_50221586.mol2
9.8874
47
BDBM50221589
4FST-results_50221589.mol2
10.6106
5
5
BDBM50221593
4FST-results_50221593.mol2
7.1146
7
BDBM50221600
4FST-results_50221600.mol2
7.7762
>10000
BDBM50221603
4FST-results_50221603.mol2
4.9256
1743
BDBM50221607
4FST-results_50221607.mol2
6.9007
24;25
BDBM50221608
4FST-results_50221608.mol2
9.0035
779
BDBM50221611
4FST-results_50221611.mol2
9.1542
>10000
BDBM50221612
4FST-results_50221612.mol2
6.0502
5140
BDBM50221615
4FST-results_50221615.mol2
8.7440
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK4 from the 4FST 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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