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Computationally docked structures of congeneric ligands similar to BDBM50351569. This Compound is an exact match to PDB HET ID JP2 in crystal structure 3PX8, and this crystal structure was used to guide the docking calculations.
Protein 3PX8
Reference JP2, BDBM50351569
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351569 3PX8-results_50351569.mol2 10.5000 200000;230000
BDBM50351570 3PX8-results_50351570.mol2 5.9372 1600000
BDBM50351571 3PX8-results_50351571.mol2 7.6019 500000
BDBM50351572 3PX8-results_50351572.mol2 7.0105 380000
BDBM50351573 3PX8-results_50351573.mol2 7.3279 570000
BDBM50351574 3PX8-results_50351574.mol2 8.3871 200000
BDBM50351575 3PX8-results_50351575.mol2 6.1844 500000
BDBM50351576 3PX8-results_50351576.mol2 6.5561 700000
BDBM50351577 3PX8-results_50351577.mol2 6.5679 500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JP2 from the 3PX8 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.