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Computationally docked structures of congeneric ligands similar to BDBM91849. This Compound is an exact match to PDB HET ID 7HK in crystal structure 4FTU, and this crystal structure was used to guide the docking calculations.
Protein 4FTU
Reference 7HK, BDBM91849
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91828 4FTU-results_91828.mol2 7.8325 7976
BDBM91848 4FTU-results_91848.mol2 7.2181 10000
BDBM91849 4FTU-results_91849.mol2 9.4867 1012
BDBM91851 4FTU-results_91851.mol2 8.8478 9
BDBM91853 4FTU-results_91853.mol2 8.0412 10000
BDBM91855 4FTU-results_91855.mol2 5.8861 7810
BDBM91860 4FTU-results_91860.mol2 5.9170 2440
BDBM91899 4FTU-results_91899.mol2 4.3887 106
BDBM91925 4FTU-results_91925.mol2 6.0741 10000
BDBM91929 4FTU-results_91929.mol2 7.1582 192
BDBM91932 4FTU-results_91932.mol2 7.2428 2190
BDBM91933 4FTU-results_91933.mol2 7.3777 369
BDBM91937 4FTU-results_91937.mol2 8.9846 10000
BDBM91961 4FTU-results_91961.mol2 4.3402 6640
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7HK from the 4FTU 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.