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Computationally docked structures of congeneric ligands similar to BDBM21961. This Compound is an exact match to PDB HET ID DP9 in crystal structure 1ZZQ, and this crystal structure was used to guide the docking calculations.
Protein 1ZZQ
Reference DP9, BDBM21961
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM21960 1ZZQ-results_21960.mol2 6.4737 34000
BDBM21961 1ZZQ-results_21961.mol2 7.1874 21000
BDBM22030 1ZZQ-results_22030.mol2 5.6112 67000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DP9 from the 1ZZQ 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.