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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 1ZNC, and this crystal structure was used to guide the docking calculations.
Protein 1ZNC
Reference SO4, BDBM26992
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26991 1ZNC-results_26991.mol2 1.6176 13200000
BDBM26992 1ZNC-results_26992.mol2 1.7155 9000000;44000000
BDBM50278322 1ZNC-results_50278322.mol2 1.6562 39660000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SO4 from the 1ZNC 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.