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Computationally docked structures of congeneric ligands similar to BDBM14682. This Compound is an exact match to PDB HET ID 790 in crystal structure 1O4F, and this crystal structure was used to guide the docking calculations.
Protein 1O4F
Reference 790, BDBM14682
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14682 1O4F-results_14682.mol2 3.7824 300000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 790 from the 1O4F 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.