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Congeneric ligands similar to STU
Computationally docked structures of congeneric ligands similar to
BDBM2579
. This Compound is an exact match to PDB HET ID
STU
in crystal structure
1NXK
, and this crystal structure was used to guide the docking calculations.
Protein
1NXK
Reference
STU
,
BDBM2579
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50059889
1NXK-results_50059889.mol2
11.4424
150;36;400;700;660;1700;3400
BDBM50295809
1NXK-results_50295809.mol2
7.3418
>1000
BDBM50295810
1NXK-results_50295810.mol2
7.6179
540
BDBM50295811
1NXK-results_50295811.mol2
7.8601
>1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 1NXK 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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