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Congeneric ligands similar to 5RM
Computationally docked structures of congeneric ligands similar to
BDBM14772
. This Compound is an exact match to PDB HET ID
5RM
in crystal structure
1XM6
, and this crystal structure was used to guide the docking calculations.
Protein
1XM6
Reference
5RM
,
BDBM14772
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14361
1XM6-results_14361.mol2
8.0463
570
BDBM14772
1XM6-results_14772.mol2
8.0836
420
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5RM from the 1XM6 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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