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Computationally docked structures of congeneric ligands similar to BDBM50351572. This Compound is an exact match to PDB HET ID JP3 in crystal structure 3PX9, and this crystal structure was used to guide the docking calculations.
Protein 3PX9
Reference JP3, BDBM50351572
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351569 3PX9-results_50351569.mol2 10.5439 200000;230000
BDBM50351570 3PX9-results_50351570.mol2 6.2721 1600000
BDBM50351571 3PX9-results_50351571.mol2 7.5835 500000
BDBM50351572 3PX9-results_50351572.mol2 7.2588 380000
BDBM50351573 3PX9-results_50351573.mol2 7.3290 570000
BDBM50351574 3PX9-results_50351574.mol2 8.1485 200000
BDBM50351575 3PX9-results_50351575.mol2 6.3674 500000
BDBM50351576 3PX9-results_50351576.mol2 7.1454 700000
BDBM50351577 3PX9-results_50351577.mol2 6.7861 500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JP3 from the 3PX9 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.