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Congeneric ligands similar to F18
Computationally docked structures of congeneric ligands similar to
BDBM12028
. This Compound is an exact match to PDB HET ID
F18
in crystal structure
3TNH
, and this crystal structure was used to guide the docking calculations.
Protein
3TNH
Reference
F18
,
BDBM12028
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12024
3TNH-results_12024.mol2
5.8895
15000
BDBM12025
3TNH-results_12025.mol2
5.6027
5600
BDBM12026
3TNH-results_12026.mol2
6.8541
12400
BDBM12027
3TNH-results_12027.mol2
7.2218
1500
BDBM12028
3TNH-results_12028.mol2
7.3086
350
350
BDBM12029
3TNH-results_12029.mol2
5.7908
26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 3TNH 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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