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Congeneric ligands similar to SO3
Computationally docked structures of congeneric ligands similar to
BDBM26991
. This Compound is an exact match to PDB HET ID
SO3
in crystal structure
5CAC
, and this crystal structure was used to guide the docking calculations.
Protein
5CAC
Reference
SO3
,
BDBM26991
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26992
5CAC-results_26992.mol2
5.4162
>200000000;183000000;89000000;>300000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SO3 from the 5CAC 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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