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Congeneric ligands similar to 5HK
Computationally docked structures of congeneric ligands similar to
BDBM91948
. This Compound is an exact match to PDB HET ID
5HK
in crystal structure
4FTR
, and this crystal structure was used to guide the docking calculations.
Protein
4FTR
Reference
5HK
,
BDBM91948
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91826
4FTR-results_91826.mol2
5.5733
6
BDBM91845
4FTR-results_91845.mol2
7.7341
6
BDBM91846
4FTR-results_91846.mol2
8.2938
63
64
BDBM91847
4FTR-results_91847.mol2
7.2246
6
5
BDBM91948
4FTR-results_91948.mol2
7.1539
6
6
BDBM91951
4FTR-results_91951.mol2
7.8405
146
BDBM91955
4FTR-results_91955.mol2
7.3030
27
BDBM91967
4FTR-results_91967.mol2
6.0280
1640
BDBM91968
4FTR-results_91968.mol2
7.6757
17
BDBM50218722
4FTR-results_50218722.mol2
7.2867
10
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5HK from the 4FTR 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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