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Congeneric ligands similar to IN6
Computationally docked structures of congeneric ligands similar to
BDBM50079596
. This Compound is an exact match to PDB HET ID
IN6
in crystal structure
1AYV
, and this crystal structure was used to guide the docking calculations.
Protein
1AYV
Reference
IN6
,
BDBM50079596
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50079596
1AYV-results_50079596.mol2
2.0619
10
BDBM50169768
1AYV-results_50169768.mol2
2.7123
13000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IN6 from the 1AYV 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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