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Computationally docked structures of congeneric ligands similar to BDBM27877. This Compound is an exact match to PDB HET ID AXB in crystal structure 3DPF, and this crystal structure was used to guide the docking calculations.
Protein 3DPF
Reference AXB, BDBM27877
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27877 3DPF-results_27877.mol2 12.6939 57
BDBM27878 3DPF-results_27878.mol2 11.1611 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AXB from the 3DPF 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.