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Computationally docked structures of congeneric ligands similar to BDBM50341992. This Compound is an exact match to PDB HET ID LZQ in crystal structure 3EB1, and this crystal structure was used to guide the docking calculations.
Protein 3EB1
Reference LZQ, BDBM50341992
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50341992 3EB1-results_50341992.mol2 3.0817 20000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZQ from the 3EB1 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.
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