BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50379560. This Compound is an exact match to PDB HET ID TQ1 in crystal structure 2YER, and this crystal structure was used to guide the docking calculations.
Protein 2YER
Reference TQ1, BDBM50379560
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50325146 2YER-results_50325146.mol2 5.6938 160
BDBM50325169 2YER-results_50325169.mol2 6.7197 10
BDBM50325173 2YER-results_50325173.mol2 5.7608 1590
BDBM50325177 2YER-results_50325177.mol2 6.0186 0.10
BDBM50379559 2YER-results_50379559.mol2 6.7884 20
BDBM50379560 2YER-results_50379560.mol2 7.1006 20
BDBM50379563 2YER-results_50379563.mol2 5.3335 30
BDBM50379564 2YER-results_50379564.mol2 8.2399 30
BDBM50379565 2YER-results_50379565.mol2 9.8182 30
BDBM50379570 2YER-results_50379570.mol2 10.0291 40
BDBM50379571 2YER-results_50379571.mol2 7.0669 50
BDBM50379572 2YER-results_50379572.mol2 9.9846 90
BDBM50379573 2YER-results_50379573.mol2 8.1406 100
BDBM50379580 2YER-results_50379580.mol2 11.2987 980
BDBM50379584 2YER-results_50379584.mol2 12.5613 300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TQ1 from the 2YER 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