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Computationally docked structures of congeneric ligands similar to BDBM11929. This Compound is an exact match to PDB HET ID AL5 in crystal structure 1BN1, and this crystal structure was used to guide the docking calculations.
Protein 1BN1
Reference AL5, BDBM11929
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11929 1BN1-results_11929.mol2 6.0474 0.46
BDBM11930 1BN1-results_11930.mol2 7.4980 0.49
BDBM11931 1BN1-results_11931.mol2 4.4455 0.83
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL5 from the 1BN1 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.