Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to H0K
Computationally docked structures of congeneric ligands similar to
BDBM91827
. This Compound is an exact match to PDB HET ID
H0K
in crystal structure
4FTL
, and this crystal structure was used to guide the docking calculations.
Protein
4FTL
Reference
H0K
,
BDBM91827
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91827
4FTL-results_91827.mol2
9.3945
4
4
BDBM91963
4FTL-results_91963.mol2
6.5496
10000
BDBM91964
4FTL-results_91964.mol2
8.3168
6
4;6
BDBM50204714
4FTL-results_50204714.mol2
9.8633
7
BDBM50212485
4FTL-results_50212485.mol2
7.8075
2
BDBM50212486
4FTL-results_50212486.mol2
10.2000
12
BDBM50212489
4FTL-results_50212489.mol2
10.4105
8
8
BDBM50212492
4FTL-results_50212492.mol2
10.3168
5
BDBM50212494
4FTL-results_50212494.mol2
7.9596
1373
BDBM50212495
4FTL-results_50212495.mol2
7.8889
8
8
BDBM50212513
4FTL-results_50212513.mol2
8.6356
209
BDBM50212517
4FTL-results_50212517.mol2
8.8351
671
BDBM50212518
4FTL-results_50212518.mol2
9.0807
34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H0K from the 4FTL 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