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Congeneric ligands similar to PFA
Computationally docked structures of congeneric ligands similar to
BDBM50123046
. This Compound is an exact match to PDB HET ID
PFA
in crystal structure
1N46
, and this crystal structure was used to guide the docking calculations.
Protein
1N46
Reference
PFA
,
BDBM50123046
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50123046
1N46-results_50123046.mol2
11.9163
0.03
BDBM50123056
1N46-results_50123056.mol2
3.3063
1
BDBM50304780
1N46-results_50304780.mol2
3.2040
0.51
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PFA from the 1N46 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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