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 6.855210000
BDBM91849 4FSZ-results_91849.mol2 7.47381012
BDBM91851 4FSZ-results_91851.mol2 8.08209
BDBM91853 4FSZ-results_91853.mol2 5.941810000
BDBM91860 4FSZ-results_91860.mol2 5.51112440
BDBM91863 4FSZ-results_91863.mol2 5.341810000
BDBM91867 4FSZ-results_91867.mol2 6.849613
BDBM91899 4FSZ-results_91899.mol2 5.2121106
BDBM91901 4FSZ-results_91901.mol2 4.4517263
BDBM91925 4FSZ-results_91925.mol2 7.061010000
BDBM91929 4FSZ-results_91929.mol2 6.6085192
BDBM91932 4FSZ-results_91932.mol2 6.47972190
BDBM91937 4FSZ-results_91937.mol2 8.071910000
BDBM91961 4FSZ-results_91961.mol2 4.57636640
BDBM50218734 4FSZ-results_50218734.mol2 3.36051584917000;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.
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