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Computationally docked structures of congeneric ligands similar to BDBM50028122. This Compound is an exact match to PDB HET ID 7DG in crystal structure 1IL3, and this crystal structure was used to guide the docking calculations.
Protein 1IL3
Reference 7DG, BDBM50028122
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50028122 1IL3-results_50028122.mol2 8.2303 2800000
BDBM50200094 1IL3-results_50200094.mol2 7.7711 900000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7DG from the 1IL3 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.