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Congeneric ligands similar to ST8
Computationally docked structures of congeneric ligands similar to
BDBM5594
. This Compound is an exact match to PDB HET ID
ST8
in crystal structure
1OGU
, and this crystal structure was used to guide the docking calculations.
Protein
1OGU
Reference
ST8
,
BDBM5594
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5566
1OGU-results_5566.mol2
6.0804
2200
BDBM5589
1OGU-results_5589.mol2
8.6446
59000
BDBM5590
1OGU-results_5590.mol2
7.9272
2900
BDBM5591
1OGU-results_5591.mol2
7.2741
500
BDBM5592
1OGU-results_5592.mol2
8.2846
220
BDBM5593
1OGU-results_5593.mol2
8.4257
120
BDBM5594
1OGU-results_5594.mol2
8.3777
34
BDBM5595
1OGU-results_5595.mol2
9.1894
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ST8 from the 1OGU 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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