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Computationally docked structures of congeneric ligands similar to BDBM10874. This Compound is an exact match to PDB HET ID ZEC in crystal structure 1ZFQ, and this crystal structure was used to guide the docking calculations.
Protein 1ZFQ
Reference ZEC, BDBM10874
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10874 1ZFQ-results_10874.mol2 2.7868 4
BDBM10882 1ZFQ-results_10882.mol2 4.2169 830.71;1
BDBM50079035 1ZFQ-results_50079035.mol2 3.5967 80;9;111173173
BDBM50160671 1ZFQ-results_50160671.mol2 3.5045 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZEC from the 1ZFQ 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.