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Computationally docked structures of congeneric ligands similar to BDBM14028. This Compound is an exact match to PDB HET ID H52 in crystal structure 2GNL, and this crystal structure was used to guide the docking calculations.
Protein 2GNL
Reference H52, BDBM14028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14027 2GNL-results_14027.mol2 6.4477 870
BDBM14028 2GNL-results_14028.mol2 8.1465 58
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H52 from the 2GNL 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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