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Computationally docked structures of congeneric ligands similar to BDBM50103227. This Compound is an exact match to PDB HET ID PIC in crystal structure 1BZJ, and this crystal structure was used to guide the docking calculations.
Protein 1BZJ
Reference PIC, BDBM50103227
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50069997 1BZJ-results_50069997.mol2 9.5188 1600026000
BDBM50070000 1BZJ-results_50070000.mol2 9.5421 130000
BDBM50070001 1BZJ-results_50070001.mol2 8.6890 112000
BDBM50070003 1BZJ-results_50070003.mol2 10.2055 29000
BDBM50070004 1BZJ-results_50070004.mol2 9.1304 93000
BDBM50075312 1BZJ-results_50075312.mol2 9.4545 718100;95000;35000
BDBM50102186 1BZJ-results_50102186.mol2 8.0804 2500
BDBM50103227 1BZJ-results_50103227.mol2 9.5117 22000
BDBM50107745 1BZJ-results_50107745.mol2 9.5039 26000
BDBM50239833 1BZJ-results_50239833.mol2 9.6603 120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PIC from the 1BZJ 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.