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Computationally docked structures of congeneric ligands similar to BDBM25902. This Compound is an exact match to PDB HET ID FUN in crystal structure 1Z9Y, and this crystal structure was used to guide the docking calculations.
Protein 1Z9Y
Reference FUN, BDBM25902
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13075 1Z9Y-results_13075.mol2 6.2925 170;400;18000;23000;380;22000
BDBM25898 1Z9Y-results_25898.mol2 5.5526 1260
BDBM25899 1Z9Y-results_25899.mol2 6.4180 2000
BDBM25902 1Z9Y-results_25902.mol2 8.6372 65;65000
BDBM50308986 1Z9Y-results_50308986.mol2 6.3880 60;150;140;100;157;75;300;290;220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FUN from the 1Z9Y 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.