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Congeneric ligands similar to 7DG
Computationally docked structures of congeneric ligands similar to
BDBM50028122
. This Compound is an exact match to PDB HET ID
7DG
in crystal structure
1IL3
, and this crystal structure was used to guide the docking calculations.
Protein
1IL3
Reference
7DG
,
BDBM50028122
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50028122
1IL3-results_50028122.mol2
8.2303
2800000
BDBM50200094
1IL3-results_50200094.mol2
7.7711
900000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7DG from the 1IL3 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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