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Computationally docked structures of congeneric ligands similar to BDBM50218734. This Compound is an exact match to PDB HET ID HK6 in crystal structure 4FSW, and this crystal structure was used to guide the docking calculations.
Protein 4FSW
Reference HK6, BDBM50218734
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91860 4FSW-results_91860.mol2 4.1181 2440
BDBM91863 4FSW-results_91863.mol2 4.3846 10000
BDBM91899 4FSW-results_91899.mol2 3.3450 106
BDBM91901 4FSW-results_91901.mol2 5.1902 263
BDBM91916 4FSW-results_91916.mol2 4.5291 398
BDBM91961 4FSW-results_91961.mol2 4.2741 6640
BDBM50218707 4FSW-results_50218707.mol2 4.4045 >10000
BDBM50218708 4FSW-results_50218708.mol2 4.1085 >10000
BDBM50218714 4FSW-results_50218714.mol2 4.1743 >10000
BDBM50218721 4FSW-results_50218721.mol2 5.2187 91
BDBM50218725 4FSW-results_50218725.mol2 5.3765 8000
BDBM50218731 4FSW-results_50218731.mol2 4.3949 970
BDBM50218734 4FSW-results_50218734.mol2 3.9340 1584917000;17200
BDBM50218736 4FSW-results_50218736.mol2 5.9602 2100
BDBM50414119 4FSW-results_50414119.mol2 4.7496 3981
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK6 from the 4FSW 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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