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Computationally docked structures of congeneric ligands similar to BDBM50079596. This Compound is an exact match to PDB HET ID IN6 in crystal structure 1AYV, and this crystal structure was used to guide the docking calculations.
Protein 1AYV
Reference IN6, BDBM50079596
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50079596 1AYV-results_50079596.mol2 2.0619 10
BDBM50169768 1AYV-results_50169768.mol2 2.7123 13000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IN6 from the 1AYV 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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