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Congeneric ligands similar to AMZ
Computationally docked structures of congeneric ligands similar to
BDBM22579
. This Compound is an exact match to PDB HET ID
AMZ
in crystal structure
1P4R
, and this crystal structure was used to guide the docking calculations.
Protein
1P4R
Reference
AMZ
,
BDBM22579
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM22579
1P4R-results_22579.mol2
8.9479
25000
BDBM22587
1P4R-results_22587.mol2
5.7076
230;>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AMZ from the 1P4R 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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