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Computationally docked structures of congeneric ligands similar to BDBM14694. This Compound is an exact match to PDB HET ID 853 in crystal structure 1O48, and this crystal structure was used to guide the docking calculations.
Protein 1O48
Reference 853, BDBM14694
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14690 1O48-results_14690.mol2 15.9576 3
BDBM14691 1O48-results_14691.mol2 10.9674 0.25
BDBM14694 1O48-results_14694.mol2 14.5221 450
BDBM14696 1O48-results_14696.mol2 7.1369 120
BDBM14698 1O48-results_14698.mol2 13.6090 2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 853 from the 1O48 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.