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Congeneric ligands similar to EZL
Computationally docked structures of congeneric ligands similar to
BDBM10882
. This Compound is an exact match to PDB HET ID
EZL
in crystal structure
3MDZ
, and this crystal structure was used to guide the docking calculations.
Protein
3MDZ
Reference
EZL
,
BDBM10882
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10882
3MDZ-results_10882.mol2
5.4616
0.71
BDBM50160671
3MDZ-results_50160671.mol2
4.9039
4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EZL from the 3MDZ 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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