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 5.566324
BDBM50017844 1VID-results_50017844.mol2 5.588616
BDBM50017846 1VID-results_50017846.mol2 5.049812
BDBM50017856 1VID-results_50017856.mol2 5.458530
BDBM50017858 1VID-results_50017858.mol2 5.0910620
BDBM50017867 1VID-results_50017867.mol2 5.174225
BDBM50017869 1VID-results_50017869.mol2 5.8125180
*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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