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Congeneric ligands similar to AMQ
Computationally docked structures of congeneric ligands similar to
BDBM50002370
. This Compound is an exact match to PDB HET ID
AMQ
in crystal structure
3FAT
, and this crystal structure was used to guide the docking calculations.
Protein
3FAT
Reference
AMQ
,
BDBM50002370
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17662
3FAT-results_17662.mol2
13.0965
40;155
BDBM50166288
3FAT-results_50166288.mol2
11.1609
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AMQ from the 3FAT 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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