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Computationally docked structures of congeneric ligands similar to BDBM16673. This Compound is an exact match to PDB HET ID BAX in crystal structure 3RGF, and this crystal structure was used to guide the docking calculations.
Protein 3RGF
Reference BAX, BDBM16673
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16673 3RGF-results_16673.mol2 7.5452 310000;310
BDBM31085 3RGF-results_31085.mol2 7.1896 1400;1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BAX from the 3RGF 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.