Computationally docked structures of congeneric ligands similar to BDBM27081. This Compound is an exact match to PDB HET ID L0E in crystal structure 2W1E, and this crystal structure was used to guide the docking calculations.
Protein 2W1E
Reference L0E, BDBM27081
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24712 2W1E-results_24712.mol2 2.847169
BDBM27077 2W1E-results_27077.mol2 2.499870
BDBM27078 2W1E-results_27078.mol2 3.09756
BDBM27079 2W1E-results_27079.mol2 5.49524
BDBM27080 2W1E-results_27080.mol2 5.271710
BDBM27081 2W1E-results_27081.mol2 5.504012
BDBM27082 2W1E-results_27082.mol2 5.46303
BDBM27083 2W1E-results_27083.mol2 5.33242
BDBM27084 2W1E-results_27084.mol2 5.32086
BDBM27085 2W1E-results_27085.mol2 5.712613
BDBM27086 2W1E-results_27086.mol2 5.131726
BDBM27087 2W1E-results_27087.mol2 5.54203
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L0E from the 2W1E 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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