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Computationally docked structures of congeneric ligands similar to BDBM50107745. This Compound is an exact match to PDB HET ID FNP in crystal structure 1KAK, and this crystal structure was used to guide the docking calculations.
Protein 1KAK
Reference FNP, BDBM50107745
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50069998 1KAK-results_50069998.mol2 2.2372 118000
BDBM50070000 1KAK-results_50070000.mol2 11.1069 130000
BDBM50070001 1KAK-results_50070001.mol2 9.6651 112000
BDBM50070002 1KAK-results_50070002.mol2 10.1979 >500000
BDBM50070003 1KAK-results_50070003.mol2 7.1955 29000
BDBM50102186 1KAK-results_50102186.mol2 0.6987 2500
BDBM50103227 1KAK-results_50103227.mol2 10.1591 22000
BDBM50107745 1KAK-results_50107745.mol2 11.5221 26000
BDBM50239833 1KAK-results_50239833.mol2 5.4688 120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FNP from the 1KAK 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.