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Computationally docked structures of congeneric ligands similar to BDBM50160671. This Compound is an exact match to PDB HET ID EVF in crystal structure 3S73, and this crystal structure was used to guide the docking calculations.
Protein 3S73
Reference EVF, BDBM50160671
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10874 3S73-results_10874.mol2 4.6889 4
BDBM10882 3S73-results_10882.mol2 5.9895 830.71;1
BDBM50155503 3S73-results_50155503.mol2 4.8363 250
BDBM50160671 3S73-results_50160671.mol2 4.7036 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EVF from the 3S73 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.