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Computationally docked structures of congeneric ligands similar to BDBM50009672. This Compound is an exact match to PDB HET ID SAH in crystal structure 2AOT, and this crystal structure was used to guide the docking calculations.
Protein 2AOT
Reference SAH, BDBM50009672
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50009672 2AOT-results_50009672.mol2 13.2310 18100;10500
BDBM50026331 2AOT-results_50026331.mol2 12.5585 59800;10400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SAH from the 2AOT 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.