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Computationally docked structures of congeneric ligands similar to BDBM4583. This Compound is an exact match to PDB HET ID SR2 in crystal structure 2QQ7, and this crystal structure was used to guide the docking calculations.
Protein 2QQ7
Reference SR2, BDBM4583
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM4567 2QQ7-results_4567.mol2 3.7701 2810
BDBM4583 2QQ7-results_4583.mol2 4.8021 5710
BDBM31826 2QQ7-results_31826.mol2 3.9598 >50000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SR2 from the 2QQ7 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.