BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM27918. This Compound is an exact match to PDB HET ID 419 in crystal structure 3F7H, and this crystal structure was used to guide the docking calculations.
Protein 3F7H
Reference 419, BDBM27918
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27918 3F7H-results_27918.mol2 10.3661 82
BDBM27919 3F7H-results_27919.mol2 9.7295 46
BDBM27920 3F7H-results_27920.mol2 9.5093 38
BDBM27923 3F7H-results_27923.mol2 10.3312 91
BDBM27924 3F7H-results_27924.mol2 9.1433 1000
BDBM27925 3F7H-results_27925.mol2 8.3110 10000
BDBM27931 3F7H-results_27931.mol2 9.3703 260
BDBM27933 3F7H-results_27933.mol2 10.6407 1500
BDBM27936 3F7H-results_27936.mol2 9.3659 1100
BDBM27937 3F7H-results_27937.mol2 9.8855 740
BDBM27939 3F7H-results_27939.mol2 9.7703 1900
BDBM27941 3F7H-results_27941.mol2 10.3467 780
BDBM27942 3F7H-results_27942.mol2 8.2054 43
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 419 from the 3F7H 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.
Zoom = SHIFT + LEFT MOUSE BUTTON