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Computationally docked structures of congeneric ligands similar to BDBM13055. This Compound is an exact match to PDB HET ID B19 in crystal structure 2H15, and this crystal structure was used to guide the docking calculations.
Protein 2H15
Reference B19, BDBM13055
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13055 2H15-results_13055.mol2 10.0753 213525000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B19 from the 2H15 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.