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Computationally docked structures of congeneric ligands similar to BDBM26992. This Compound is an exact match to PDB HET ID SO4 in crystal structure 4E49, and this crystal structure was used to guide the docking calculations.
Protein 4E49
Reference SO4, BDBM26992
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26991 4E49-results_26991.mol2 2.0444 89000000
BDBM26992 4E49-results_26992.mol2 2.2380 >200000000;183000000;89000000;>300000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SO4 from the 4E49 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.