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 5.8025160
BDBM50325171 2YEX-results_50325171.mol2 7.151914
BDBM50325173 2YEX-results_50325173.mol2 6.68421590
BDBM50325177 2YEX-results_50325177.mol2 6.55620.10
BDBM50379560 2YEX-results_50379560.mol2 6.685120
BDBM50379563 2YEX-results_50379563.mol2 6.536530
BDBM50379564 2YEX-results_50379564.mol2 6.775630
BDBM50379565 2YEX-results_50379565.mol2 8.141130
BDBM50379570 2YEX-results_50379570.mol2 10.342940
BDBM50379572 2YEX-results_50379572.mol2 9.150790
BDBM50379573 2YEX-results_50379573.mol2 7.3862100
BDBM50379580 2YEX-results_50379580.mol2 10.3244980
BDBM50379582 2YEX-results_50379582.mol2 10.4521240
BDBM50379584 2YEX-results_50379584.mol2 10.1792300
BDBM50379585 2YEX-results_50379585.mol2 7.0983400
*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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