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Congeneric ligands similar to SYE
Computationally docked structures of congeneric ligands similar to
BDBM50335494
. This Compound is an exact match to PDB HET ID
SYE
in crystal structure
3ANN
, and this crystal structure was used to guide the docking calculations.
Protein
3ANN
Reference
SYE
,
BDBM50335494
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50335492
3ANN-results_50335492.mol2
6.0278
4600
BDBM50335494
3ANN-results_50335494.mol2
7.8095
15900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SYE from the 3ANN 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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