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Computationally docked structures of congeneric ligands similar to BDBM10850. This Compound is an exact match to PDB HET ID PNX in crystal structure 2A3C, and this crystal structure was used to guide the docking calculations.
Protein 2A3C
Reference PNX, BDBM10850
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10847 2A3C-results_10847.mol2 5.5391 1500000
BDBM10849 2A3C-results_10849.mol2 6.7495 469000
BDBM10850 2A3C-results_10850.mol2 9.0487 43000
BDBM50388141 2A3C-results_50388141.mol2 10.8494 4800
BDBM50388142 2A3C-results_50388142.mol2 11.2555 9000
BDBM50388143 2A3C-results_50388143.mol2 10.8861 5700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PNX from the 2A3C 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.