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Computationally docked structures of congeneric ligands similar to BDBM11457. This Compound is an exact match to PDB HET ID CT8 in crystal structure 2C69, and this crystal structure was used to guide the docking calculations.
Protein 2C69
Reference CT8, BDBM11457
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11444 2C69-results_11444.mol2 9.2655 1800
BDBM11457 2C69-results_11457.mol2 8.2097 26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT8 from the 2C69 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.