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Computationally docked structures of congeneric ligands similar to BDBM14685. This Compound is an exact match to PDB HET ID 219 in crystal structure 1O4I, and this crystal structure was used to guide the docking calculations.
Protein 1O4I
Reference 219, BDBM14685
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14680 1O4I-results_14680.mol2 4.7111 300000
BDBM14685 1O4I-results_14685.mol2 4.8940 2300000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 219 from the 1O4I 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.