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Computationally docked structures of congeneric ligands similar to BDBM23772. This Compound is an exact match to PDB HET ID ZZD in crystal structure 3KEN, and this crystal structure was used to guide the docking calculations.
Protein 3KEN
Reference ZZD, BDBM23772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23772 3KEN-results_23772.mol2 9.4632 140;1000;186
BDBM23773 3KEN-results_23773.mol2 7.1019 >63000
BDBM23774 3KEN-results_23774.mol2 7.9829 2500
BDBM23775 3KEN-results_23775.mol2 8.1775 450
BDBM23799 3KEN-results_23799.mol2 10.0624 5230
BDBM23812 3KEN-results_23812.mol2 9.9697 5800
BDBM23822 3KEN-results_23822.mol2 10.5072 1462
BDBM23824 3KEN-results_23824.mol2 10.4964 14000
BDBM23828 3KEN-results_23828.mol2 10.6059 2000
BDBM23829 3KEN-results_23829.mol2 10.3221 23000
BDBM23830 3KEN-results_23830.mol2 10.5797 1000
BDBM50198302 3KEN-results_50198302.mol2 8.5644 306;1000
BDBM50339672 3KEN-results_50339672.mol2 8.9380 1244
BDBM50339674 3KEN-results_50339674.mol2 9.6987 144
BDBM50339675 3KEN-results_50339675.mol2 9.3987 86
BDBM50339676 3KEN-results_50339676.mol2 11.1867 55
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZZD from the 3KEN 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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