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Computationally docked structures of congeneric ligands similar to BDBM7942. This Compound is an exact match to PDB HET ID NVI in crystal structure 2AFZ, and this crystal structure was used to guide the docking calculations.
Protein 2AFZ
Reference NVI, BDBM7942
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7884 2AFZ-results_7884.mol2 2.7320 30000
BDBM7942 2AFZ-results_7942.mol2 4.3079 49000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NVI from the 2AFZ 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.