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Computationally docked structures of congeneric ligands similar to BDBM50325177. This Compound is an exact match to PDB HET ID YEX in crystal structure 2YEX, and this crystal structure was used to guide the docking calculations.
Protein 2YEX
Reference YEX, BDBM50325177
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50325146 2YEX-results_50325146.mol2 5.8025 160
BDBM50325171 2YEX-results_50325171.mol2 7.1519 14
BDBM50325173 2YEX-results_50325173.mol2 6.6842 1590
BDBM50325177 2YEX-results_50325177.mol2 6.5562 0.10
BDBM50379560 2YEX-results_50379560.mol2 6.6851 20
BDBM50379563 2YEX-results_50379563.mol2 6.5365 30
BDBM50379564 2YEX-results_50379564.mol2 6.7756 30
BDBM50379565 2YEX-results_50379565.mol2 8.1411 30
BDBM50379570 2YEX-results_50379570.mol2 10.3429 40
BDBM50379572 2YEX-results_50379572.mol2 9.1507 90
BDBM50379573 2YEX-results_50379573.mol2 7.3862 100
BDBM50379580 2YEX-results_50379580.mol2 10.3244 980
BDBM50379582 2YEX-results_50379582.mol2 10.4521 240
BDBM50379584 2YEX-results_50379584.mol2 10.1792 300
BDBM50379585 2YEX-results_50379585.mol2 7.0983 400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YEX from the 2YEX 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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