BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM14361. This Compound is an exact match to PDB HET ID ROL in crystal structure 1XN0, and this crystal structure was used to guide the docking calculations.
Protein 1XN0
Reference ROL, BDBM14361
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14361 1XN0-results_14361.mol2 6.2333 570
BDBM14771 1XN0-results_14771.mol2 6.2616 960
BDBM14772 1XN0-results_14772.mol2 5.5925 420
BDBM14773 1XN0-results_14773.mol2 7.0771 25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ROL from the 1XN0 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.