BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM7977. This Compound is an exact match to PDB HET ID TIT in crystal structure 1W6H, and this crystal structure was used to guide the docking calculations.
Protein 1W6H
Reference TIT, BDBM7977
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7976 1W6H-results_7976.mol2 14.5149 11
BDBM7977 1W6H-results_7977.mol2 14.9003 2;0.50
BDBM7978 1W6H-results_7978.mol2 11.0541 30
BDBM7979 1W6H-results_7979.mol2 11.9652 41
BDBM7982 1W6H-results_7982.mol2 13.6073 74
BDBM7983 1W6H-results_7983.mol2 10.9455 25
BDBM7984 1W6H-results_7984.mol2 10.5402 256
BDBM7985 1W6H-results_7985.mol2 4.0861 68
BDBM7986 1W6H-results_7986.mol2 12.8201 15
BDBM50169098 1W6H-results_50169098.mol2 13.2416 0.90
BDBM50169109 1W6H-results_50169109.mol2 14.5560 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TIT from the 1W6H 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