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Computationally docked structures of congeneric ligands similar to BDBM8069. This Compound is an exact match to PDB HET ID 18K in crystal structure 3SW4, and this crystal structure was used to guide the docking calculations.
Protein 3SW4
Reference 18K, BDBM8069
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8069 3SW4-results_8069.mol2 6.9762 190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 18K from the 3SW4 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.