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Computationally docked structures of congeneric ligands similar to BDBM11318. This Compound is an exact match to PDB HET ID EMO in crystal structure 1F0Q, and this crystal structure was used to guide the docking calculations.
Protein 1F0Q
Reference EMO, BDBM11318
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11313 1F0Q-results_11313.mol2 4.3836 780
BDBM11315 1F0Q-results_11315.mol2 6.7730 350
BDBM11316 1F0Q-results_11316.mol2 5.9502 >40000
BDBM11318 1F0Q-results_11318.mol2 7.6829 1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EMO from the 1F0Q 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.