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Congeneric ligands similar to F01
Computationally docked structures of congeneric ligands similar to
BDBM31914
. This Compound is an exact match to PDB HET ID
F01
in crystal structure
3ELC
, and this crystal structure was used to guide the docking calculations.
Protein
3ELC
Reference
F01
,
BDBM31914
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31909
3ELC-results_31909.mol2
6.1016
20500000
BDBM31910
3ELC-results_31910.mol2
7.8192
900000
BDBM31913
3ELC-results_31913.mol2
9.7433
18910000
BDBM31914
3ELC-results_31914.mol2
8.4118
2020000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F01 from the 3ELC 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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