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Computationally docked structures of congeneric ligands similar to BDBM14027. This Compound is an exact match to PDB HET ID M77 in crystal structure 2GNI, and this crystal structure was used to guide the docking calculations.
Protein 2GNI
Reference M77, BDBM14027
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14027 2GNI-results_14027.mol2 8.9120 2280
BDBM14028 2GNI-results_14028.mol2 7.8426 149
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M77 from the 2GNI 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.
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