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Congeneric ligands similar to MSN
Computationally docked structures of congeneric ligands similar to
BDBM50078117
. This Compound is an exact match to PDB HET ID
MSN
in crystal structure
3DX0
, and this crystal structure was used to guide the docking calculations.
Protein
3DX0
Reference
MSN
,
BDBM50078117
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50078117
3DX0-results_50078117.mol2
8.6194
36
BDBM50088625
3DX0-results_50088625.mol2
8.4162
76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MSN from the 3DX0 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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