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Computationally docked structures of congeneric ligands similar to BDBM14028. This Compound is an exact match to PDB HET ID H52 in crystal structure 2GNH, and this crystal structure was used to guide the docking calculations.
Protein 2GNH
Reference H52, BDBM14028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14027 2GNH-results_14027.mol2 5.6522 2280
BDBM14028 2GNH-results_14028.mol2 8.0035 149
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H52 from the 2GNH 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.