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Computationally docked structures of congeneric ligands similar to BDBM25904. This Compound is an exact match to PDB HET ID TUO in crystal structure 3B4F, and this crystal structure was used to guide the docking calculations.
Protein 3B4F
Reference TUO, BDBM25904
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25904 3B4F-results_25904.mol2 5.4159 7
BDBM25906 3B4F-results_25906.mol2 6.5897 48
BDBM25907 3B4F-results_25907.mol2 5.6199 61
BDBM25908 3B4F-results_25908.mol2 4.7868 36
BDBM25909 3B4F-results_25909.mol2 4.6917 9
BDBM25910 3B4F-results_25910.mol2 5.8108 16
BDBM25911 3B4F-results_25911.mol2 5.0684 39
BDBM25912 3B4F-results_25912.mol2 5.2809 9
BDBM25913 3B4F-results_25913.mol2 4.9117 12
BDBM25914 3B4F-results_25914.mol2 5.0591 49
BDBM25915 3B4F-results_25915.mol2 4.5633 54
BDBM25916 3B4F-results_25916.mol2 4.7339 41
BDBM25917 3B4F-results_25917.mol2 6.9758 7
BDBM50258792 3B4F-results_50258792.mol2 5.8268 31
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TUO from the 3B4F 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.