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Congeneric ligands similar to DNC
Computationally docked structures of congeneric ligands similar to
BDBM50017846
. This Compound is an exact match to PDB HET ID
DNC
in crystal structure
1VID
, and this crystal structure was used to guide the docking calculations.
Protein
1VID
Reference
DNC
,
BDBM50017846
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50004043
1VID-results_50004043.mol2
5.5663
24
BDBM50017844
1VID-results_50017844.mol2
5.5886
16
BDBM50017846
1VID-results_50017846.mol2
5.0498
12
BDBM50017856
1VID-results_50017856.mol2
5.4585
30
BDBM50017858
1VID-results_50017858.mol2
5.0910
620
BDBM50017867
1VID-results_50017867.mol2
5.1742
25
BDBM50017869
1VID-results_50017869.mol2
5.8125
180
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DNC from the 1VID 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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