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Computationally docked structures of congeneric ligands similar to BDBM8061. This Compound is an exact match to PDB HET ID CK7 in crystal structure 1PXO, and this crystal structure was used to guide the docking calculations.
Protein 1PXO
Reference CK7, BDBM8061
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8061 1PXO-results_8061.mol2 2.4804 10
BDBM8069 1PXO-results_8069.mol2 3.4887 190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK7 from the 1PXO 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.
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