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Computationally docked structures of congeneric ligands similar to BDBM50292723. This Compound is an exact match to PDB HET ID U2P in crystal structure 3DJO, and this crystal structure was used to guide the docking calculations.
Protein 3DJO
Reference U2P, BDBM50292723
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3DJO-results_50118239.mol2 4.5010 1046400
BDBM50292722 3DJO-results_50292722.mol2 4.4688 63200
BDBM50292723 3DJO-results_50292723.mol2 4.4453 40800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2P from the 3DJO 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.