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Computationally docked structures of congeneric ligands similar to BDBM50078284. This Compound is an exact match to PDB HET ID BFS in crystal structure 4STD, and this crystal structure was used to guide the docking calculations.
Protein 4STD
Reference BFS, BDBM50078284
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50078284 4STD-results_50078284.mol2 5.1826 47;46
BDBM50084016 4STD-results_50084016.mol2 2.8810 20;9;450;9100;85;160;0.19;4000;71000;0.36
BDBM50282105 4STD-results_50282105.mol2 6.6831 230;7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BFS from the 4STD 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.