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Computationally docked structures of congeneric ligands similar to BDBM14361. This Compound is an exact match to PDB HET ID ROL in crystal structure 1XMY, and this crystal structure was used to guide the docking calculations.
Protein 1XMY
Reference ROL, BDBM14361
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14361 1XMY-results_14361.mol2 7.1426 570
BDBM14771 1XMY-results_14771.mol2 5.7556 960
BDBM14773 1XMY-results_14773.mol2 6.3794 25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ROL from the 1XMY 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.