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Computationally docked structures of congeneric ligands similar to BDBM50032500. This Compound is an exact match to PDB HET ID GZZ in crystal structure 1H82, and this crystal structure was used to guide the docking calculations.
Protein 1H82
Reference GZZ, BDBM50032500
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50032500 1H82-results_50032500.mol2 13.4998 8
BDBM50294095 1H82-results_50294095.mol2 5.0019 250
BDBM50294097 1H82-results_50294097.mol2 9.7415 1720
BDBM50294098 1H82-results_50294098.mol2 6.8040 2580
BDBM50294104 1H82-results_50294104.mol2 13.5922 3
BDBM50294105 1H82-results_50294105.mol2 15.2367 0.08
BDBM50294106 1H82-results_50294106.mol2 13.8917 1
BDBM50294107 1H82-results_50294107.mol2 15.1359 0.50
BDBM50294109 1H82-results_50294109.mol2 13.5867 0.70
BDBM50294110 1H82-results_50294110.mol2 15.0023 2
BDBM50294112 1H82-results_50294112.mol2 7.5726 10
BDBM50294113 1H82-results_50294113.mol2 6.7303 22
BDBM50294114 1H82-results_50294114.mol2 5.3825 130
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of GZZ from the 1H82 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.