Computationally docked structures of congeneric ligands similar to BDBM14974. This Compound is an exact match to PDB HET ID RAJ in crystal structure 2OO8, and this crystal structure was used to guide the docking calculations.
Protein 2OO8
Reference RAJ, BDBM14974
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14971 2OO8-results_14971.mol2 9.87394
BDBM14972 2OO8-results_14972.mol2 8.32311220
BDBM14973 2OO8-results_14973.mol2 2.9758504
BDBM14974 2OO8-results_14974.mol2 11.99691
BDBM14975 2OO8-results_14975.mol2 10.325643
BDBM14976 2OO8-results_14976.mol2 9.0534181
BDBM15020 2OO8-results_15020.mol2 10.037285
BDBM35318 2OO8-results_35318.mol2 9.304047
BDBM35319 2OO8-results_35319.mol2 7.6178520
BDBM35320 2OO8-results_35320.mol2 9.009324
BDBM35321 2OO8-results_35321.mol2 8.4908400
BDBM50207861 2OO8-results_50207861.mol2 10.620217
BDBM50237710 2OO8-results_50237710.mol2 8.88331000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RAJ from the 2OO8 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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