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Computationally docked structures of congeneric ligands similar to BDBM13806. This Compound is an exact match to PDB HET ID F16 in crystal structure 2CM8, and this crystal structure was used to guide the docking calculations.
Protein 2CM8
Reference F16, BDBM13806
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13806 2CM8-results_13806.mol2 3.5686 1350
BDBM13809 2CM8-results_13809.mol2 10.0077 65
BDBM13811 2CM8-results_13811.mol2 8.1308 3000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F16 from the 2CM8 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.