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Computationally docked structures of congeneric ligands similar to BDBM36385. This Compound is an exact match to PDB HET ID IFL in crystal structure 2VJX, and this crystal structure was used to guide the docking calculations.
Protein 2VJX
Reference IFL, BDBM36385
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36383 2VJX-results_36383.mol2 8.8650 500000
BDBM36384 2VJX-results_36384.mol2 11.8513 975
BDBM36385 2VJX-results_36385.mol2 9.5818 11000
BDBM50182801 2VJX-results_50182801.mol2 10.1890 9000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IFL from the 2VJX 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.