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Congeneric ligands similar to 1DI
Computationally docked structures of congeneric ligands similar to
BDBM50350236
. This Compound is an exact match to PDB HET ID
1DI
in crystal structure
3SFH
, and this crystal structure was used to guide the docking calculations.
Protein
3SFH
Reference
1DI
,
BDBM50350236
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50350235
3SFH-results_50350235.mol2
7.3040
200
BDBM50350236
3SFH-results_50350236.mol2
5.2936
90;1090;210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1DI from the 3SFH 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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