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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 9.8739 4
BDBM14972 2OO8-results_14972.mol2 8.3231 1220
BDBM14973 2OO8-results_14973.mol2 2.9758 504
BDBM14974 2OO8-results_14974.mol2 11.9969 1
BDBM14975 2OO8-results_14975.mol2 10.3256 43
BDBM14976 2OO8-results_14976.mol2 9.0534 181
BDBM15020 2OO8-results_15020.mol2 10.0372 85
BDBM35318 2OO8-results_35318.mol2 9.3040 47
BDBM35319 2OO8-results_35319.mol2 7.6178 520
BDBM35320 2OO8-results_35320.mol2 9.0093 24
BDBM35321 2OO8-results_35321.mol2 8.4908 400
BDBM50207861 2OO8-results_50207861.mol2 10.6202 17
BDBM50237710 2OO8-results_50237710.mol2 8.8833 1000
*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.