Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to HK6
Computationally docked structures of congeneric ligands similar to
BDBM50218734
. This Compound is an exact match to PDB HET ID
HK6
in crystal structure
4FSW
, and this crystal structure was used to guide the docking calculations.
Protein
4FSW
Reference
HK6
,
BDBM50218734
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91860
4FSW-results_91860.mol2
4.1181
2440
BDBM91863
4FSW-results_91863.mol2
4.3846
10000
BDBM91899
4FSW-results_91899.mol2
3.3450
106
BDBM91901
4FSW-results_91901.mol2
5.1902
263
BDBM91916
4FSW-results_91916.mol2
4.5291
398
BDBM91961
4FSW-results_91961.mol2
4.2741
6640
BDBM50218707
4FSW-results_50218707.mol2
4.4045
>10000
BDBM50218708
4FSW-results_50218708.mol2
4.1085
>10000
BDBM50218714
4FSW-results_50218714.mol2
4.1743
>10000
BDBM50218721
4FSW-results_50218721.mol2
5.2187
91
BDBM50218725
4FSW-results_50218725.mol2
5.3765
8000
BDBM50218731
4FSW-results_50218731.mol2
4.3949
970
BDBM50218734
4FSW-results_50218734.mol2
3.9340
15849
17000;17200
BDBM50218736
4FSW-results_50218736.mol2
5.9602
2100
BDBM50414119
4FSW-results_50414119.mol2
4.7496
3981
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK6 from the 4FSW 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON