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Congeneric ligands similar to 5GP
Computationally docked structures of congeneric ligands similar to
BDBM50293818
. This Compound is an exact match to PDB HET ID
5GP
in crystal structure
3DYS
, and this crystal structure was used to guide the docking calculations.
Protein
3DYS
Reference
5GP
,
BDBM50293818
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14777
3DYS-results_14777.mol2
3.0289
150000;>10000
BDBM50296256
3DYS-results_50296256.mol2
1.5367
>2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5GP from the 3DYS 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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