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Computationally docked structures of congeneric ligands similar to BDBM14696. This Compound is an exact match to PDB HET ID 197 in crystal structure 1O4A, and this crystal structure was used to guide the docking calculations.
Protein 1O4A
Reference 197, BDBM14696
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14690 1O4A-results_14690.mol2 11.4993 3
BDBM14694 1O4A-results_14694.mol2 10.7773 450
BDBM14696 1O4A-results_14696.mol2 11.1080 120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 197 from the 1O4A 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.