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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
DisplayCompoundStructure FileSurflex 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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