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Congeneric ligands similar to CQA
Computationally docked structures of congeneric ligands similar to
BDBM50256857
. This Compound is an exact match to PDB HET ID
CQA
in crystal structure
4FGZ
, and this crystal structure was used to guide the docking calculations.
Protein
4FGZ
Reference
CQA
,
BDBM50256857
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM22985
4FGZ-results_22985.mol2
4.5160
554000
BDBM50041457
4FGZ-results_50041457.mol2
5.2199
1350000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CQA from the 4FGZ 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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