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Computationally docked structures of congeneric ligands similar to BDBM34063. This Compound is an exact match to PDB HET ID ZAT in crystal structure 2W0J, and this crystal structure was used to guide the docking calculations.
Protein 2W0J
Reference ZAT, BDBM34063
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM34063 2W0J-results_34063.mol2 9.6798 240;200
BDBM34065 2W0J-results_34065.mol2 8.4504 >20000
BDBM34066 2W0J-results_34066.mol2 8.1700 >20000
BDBM34067 2W0J-results_34067.mol2 8.5534 >20000
BDBM34069 2W0J-results_34069.mol2 6.1907 >20000
BDBM34070 2W0J-results_34070.mol2 3.7721 >20000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZAT from the 2W0J 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.