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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
2CLX
, and this crystal structure was used to guide the docking calculations.
Protein
2CLX
Reference
F18
,
BDBM12028
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12024
2CLX-results_12024.mol2
1.8865
>100000
BDBM12027
2CLX-results_12027.mol2
1.6016
>100000
BDBM12028
2CLX-results_12028.mol2
2.1688
69000
BDBM12029
2CLX-results_12029.mol2
2.8868
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 2CLX 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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