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 5.41597
BDBM25906 3B4F-results_25906.mol2 6.589748
BDBM25907 3B4F-results_25907.mol2 5.619961
BDBM25908 3B4F-results_25908.mol2 4.786836
BDBM25909 3B4F-results_25909.mol2 4.69179
BDBM25910 3B4F-results_25910.mol2 5.810816
BDBM25911 3B4F-results_25911.mol2 5.068439
BDBM25912 3B4F-results_25912.mol2 5.28099
BDBM25913 3B4F-results_25913.mol2 4.911712
BDBM25914 3B4F-results_25914.mol2 5.059149
BDBM25915 3B4F-results_25915.mol2 4.563354
BDBM25916 3B4F-results_25916.mol2 4.733941
BDBM25917 3B4F-results_25917.mol2 6.97587
BDBM50258792 3B4F-results_50258792.mol2 5.826831
*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.
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