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Congeneric ligands similar to AXA
Computationally docked structures of congeneric ligands similar to
BDBM27878
. This Compound is an exact match to PDB HET ID
AXA
in crystal structure
3DNG
, and this crystal structure was used to guide the docking calculations.
Protein
3DNG
Reference
AXA
,
BDBM27878
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM27877
3DNG-results_27877.mol2
12.3545
57
BDBM27878
3DNG-results_27878.mol2
9.3191
7
BDBM50386430
3DNG-results_50386430.mol2
7.2042
3200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AXA from the 3DNG 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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