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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 3TVX, and this crystal structure was used to guide the docking calculations.
Protein 3TVX
Reference PNX, BDBM10850
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10847 3TVX-results_10847.mol2 2.1369 386000
BDBM10849 3TVX-results_10849.mol2 2.3578 747000
BDBM10850 3TVX-results_10850.mol2 6.5417 168000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PNX from the 3TVX 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.