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Computationally docked structures of congeneric ligands similar to BDBM50017846. This Compound is an exact match to PDB HET ID DNC in crystal structure 1VID, and this crystal structure was used to guide the docking calculations.
Protein 1VID
Reference DNC, BDBM50017846
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50004043 1VID-results_50004043.mol2 5.5663 24
BDBM50017844 1VID-results_50017844.mol2 5.5886 16
BDBM50017846 1VID-results_50017846.mol2 5.0498 12
BDBM50017856 1VID-results_50017856.mol2 5.4585 30
BDBM50017858 1VID-results_50017858.mol2 5.0910 620
BDBM50017867 1VID-results_50017867.mol2 5.1742 25
BDBM50017869 1VID-results_50017869.mol2 5.8125 180
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DNC from the 1VID 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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