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Computationally docked structures of congeneric ligands similar to BDBM31424. This Compound is an exact match to PDB HET ID ED5 in crystal structure 3E37, and this crystal structure was used to guide the docking calculations.
Protein 3E37
Reference ED5, BDBM31424
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13307 3E37-results_13307.mol2 6.6691 56
BDBM31423 3E37-results_31423.mol2 10.9599 3700
BDBM31424 3E37-results_31424.mol2 11.4662 4050
BDBM31425 3E37-results_31425.mol2 7.8275 160
BDBM31426 3E37-results_31426.mol2 10.0341 800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ED5 from the 3E37 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.