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Computationally docked structures of congeneric ligands similar to BDBM7887. This Compound is an exact match to PDB HET ID 1BN in crystal structure 2AFX, and this crystal structure was used to guide the docking calculations.
Protein 2AFX
Reference 1BN, BDBM7887
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7885 2AFX-results_7885.mol2 2.5044 165000
BDBM7887 2AFX-results_7887.mol2 3.6681 7000;262;607
BDBM7946 2AFX-results_7946.mol2 2.7319 174000
BDBM7965 2AFX-results_7965.mol2 5.4414 295
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1BN from the 2AFX 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.