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Computationally docked structures of congeneric ligands similar to BDBM50332173. This Compound is an exact match to PDB HET ID C72 in crystal structure 3PA4, and this crystal structure was used to guide the docking calculations.
Protein 3PA4
Reference C72, BDBM50332173
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50332122 3PA4-results_50332122.mol2 7.1868 292
BDBM50332123 3PA4-results_50332123.mol2 6.1824 197
BDBM50332125 3PA4-results_50332125.mol2 6.9867 148
BDBM50332126 3PA4-results_50332126.mol2 7.3156 211
BDBM50332127 3PA4-results_50332127.mol2 7.3984 27143
BDBM50332130 3PA4-results_50332130.mol2 7.0392 4
BDBM50332136 3PA4-results_50332136.mol2 7.0094 4
BDBM50332137 3PA4-results_50332137.mol2 6.2715 21
BDBM50332148 3PA4-results_50332148.mol2 7.3137 9
BDBM50332151 3PA4-results_50332151.mol2 7.6917 7
BDBM50332152 3PA4-results_50332152.mol2 6.8796 5
BDBM50332159 3PA4-results_50332159.mol2 7.5009 1
BDBM50332173 3PA4-results_50332173.mol2 7.7963 3
BDBM50332174 3PA4-results_50332174.mol2 7.0417 14
BDBM50332175 3PA4-results_50332175.mol2 5.7621 707
BDBM50332177 3PA4-results_50332177.mol2 7.1523 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C72 from the 3PA4 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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