BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM91899. This Compound is an exact match to PDB HET ID HK8 in crystal structure 4FSZ, and this crystal structure was used to guide the docking calculations.
Protein 4FSZ
Reference HK8, BDBM91899
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91848 4FSZ-results_91848.mol2 6.8552 10000
BDBM91849 4FSZ-results_91849.mol2 7.4738 1012
BDBM91851 4FSZ-results_91851.mol2 8.0820 9
BDBM91853 4FSZ-results_91853.mol2 5.9418 10000
BDBM91860 4FSZ-results_91860.mol2 5.5111 2440
BDBM91863 4FSZ-results_91863.mol2 5.3418 10000
BDBM91867 4FSZ-results_91867.mol2 6.8496 13
BDBM91899 4FSZ-results_91899.mol2 5.2121 106
BDBM91901 4FSZ-results_91901.mol2 4.4517 263
BDBM91925 4FSZ-results_91925.mol2 7.0610 10000
BDBM91929 4FSZ-results_91929.mol2 6.6085 192
BDBM91932 4FSZ-results_91932.mol2 6.4797 2190
BDBM91937 4FSZ-results_91937.mol2 8.0719 10000
BDBM91961 4FSZ-results_91961.mol2 4.5763 6640
BDBM50218734 4FSZ-results_50218734.mol2 3.3605 1584917000;17200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK8 from the 4FSZ 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.
Zoom = SHIFT + LEFT MOUSE BUTTON