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Congeneric ligands similar to VIA
Computationally docked structures of congeneric ligands similar to
BDBM50117919
. This Compound is an exact match to PDB HET ID
VIA
in crystal structure
1XOS
, and this crystal structure was used to guide the docking calculations.
Protein
1XOS
Reference
VIA
,
BDBM50117919
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14390
1XOS-results_14390.mol2
8.4312
20000
BDBM14776
1XOS-results_14776.mol2
8.1744
3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VIA from the 1XOS 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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