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Congeneric ligands similar to UP6
Computationally docked structures of congeneric ligands similar to
BDBM21340
. This Compound is an exact match to PDB HET ID
UP6
in crystal structure
3GDL
, and this crystal structure was used to guide the docking calculations.
Protein
3GDL
Reference
UP6
,
BDBM21340
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM21340
3GDL-results_21340.mol2
12.0856
64
BDBM50199178
3GDL-results_50199178.mol2
13.1082
0.01
BDBM50231945
3GDL-results_50231945.mol2
7.7710
400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UP6 from the 3GDL 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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