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Congeneric ligands similar to F16
Computationally docked structures of congeneric ligands similar to
BDBM13806
. This Compound is an exact match to PDB HET ID
F16
in crystal structure
2CM8
, and this crystal structure was used to guide the docking calculations.
Protein
2CM8
Reference
F16
,
BDBM13806
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13806
2CM8-results_13806.mol2
3.5686
1350
BDBM13809
2CM8-results_13809.mol2
10.0077
65
BDBM13811
2CM8-results_13811.mol2
8.1308
3000;2999163
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F16 from the 2CM8 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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