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Congeneric ligands similar to UNN
Computationally docked structures of congeneric ligands similar to
BDBM50078304
. This Compound is an exact match to PDB HET ID
UNN
in crystal structure
5STD
, and this crystal structure was used to guide the docking calculations.
Protein
5STD
Reference
UNN
,
BDBM50078304
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50078304
5STD-results_50078304.mol2
7.6636
0.03
BDBM50282106
5STD-results_50282106.mol2
5.1045
19;1800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UNN from the 5STD 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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