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Congeneric ligands similar to BAX
Computationally docked structures of congeneric ligands similar to
BDBM16673
. This Compound is an exact match to PDB HET ID
BAX
in crystal structure
3RGF
, and this crystal structure was used to guide the docking calculations.
Protein
3RGF
Reference
BAX
,
BDBM16673
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16673
3RGF-results_16673.mol2
7.5452
199;1620;4520;>10000;37;185;72;3400
310
BDBM31085
3RGF-results_31085.mol2
7.1896
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BAX from the 3RGF 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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