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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 3DPE, and this crystal structure was used to guide the docking calculations.
Protein 3DPE
Reference AXB, BDBM27877
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27877 3DPE-results_27877.mol2 14.7201 57
BDBM27878 3DPE-results_27878.mol2 10.9493 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AXB from the 3DPE 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.