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Computationally docked structures of congeneric ligands similar to BDBM50117919. This Compound is an exact match to PDB HET ID VIA in crystal structure 1XOS, and this crystal structure was used to guide the docking calculations.
Protein 1XOS
Reference VIA, BDBM50117919
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14390 1XOS-results_14390.mol2 8.4312 20000
BDBM14776 1XOS-results_14776.mol2 8.1744 3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VIA from the 1XOS 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.