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Congeneric ligands similar to WRG
Computationally docked structures of congeneric ligands similar to
BDBM50257243
. This Compound is an exact match to PDB HET ID
WRG
in crystal structure
3CHD
, and this crystal structure was used to guide the docking calculations.
Protein
3CHD
Reference
WRG
,
BDBM50257243
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM81341
3CHD-results_81341.mol2
5.6066
4300
BDBM81342
3CHD-results_81342.mol2
8.9670
5100
BDBM81343
3CHD-results_81343.mol2
8.9220
81000
BDBM50257243
3CHD-results_50257243.mol2
9.1857
12000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WRG from the 3CHD 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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