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Computationally docked structures of congeneric ligands similar to BDBM21340. This Compound is an exact match to PDB HET ID UP6 in crystal structure 3GDL, and this crystal structure was used to guide the docking calculations.
Protein 3GDL
Reference UP6, BDBM21340
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM21340 3GDL-results_21340.mol2 12.0856 64
BDBM50199178 3GDL-results_50199178.mol2 13.1082 0.01
BDBM50231945 3GDL-results_50231945.mol2 7.7710 400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UP6 from the 3GDL 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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