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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 2.8471 69
BDBM27077 2W1E-results_27077.mol2 2.4998 70
BDBM27078 2W1E-results_27078.mol2 3.0975 6
BDBM27079 2W1E-results_27079.mol2 5.4952 4
BDBM27080 2W1E-results_27080.mol2 5.2717 10
BDBM27081 2W1E-results_27081.mol2 5.5040 12
BDBM27082 2W1E-results_27082.mol2 5.4630 3
BDBM27083 2W1E-results_27083.mol2 5.3324 2
BDBM27084 2W1E-results_27084.mol2 5.3208 6
BDBM27085 2W1E-results_27085.mol2 5.7126 13
BDBM27086 2W1E-results_27086.mol2 5.1317 26
BDBM27087 2W1E-results_27087.mol2 5.5420 3
*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.