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Computationally docked structures of congeneric ligands similar to BDBM50175780. This Compound is an exact match to PDB HET ID 2NI in crystal structure 1ZP5, and this crystal structure was used to guide the docking calculations.
Protein 1ZP5
Reference 2NI, BDBM50175780
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50100898 1ZP5-results_50100898.mol2 9.6407 >120000
BDBM50175780 1ZP5-results_50175780.mol2 9.2502 1200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2NI from the 1ZP5 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.