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Computationally docked structures of congeneric ligands similar to BDBM50332171. This Compound is an exact match to PDB HET ID C70 in crystal structure 3PA3, and this crystal structure was used to guide the docking calculations.
Protein 3PA3
Reference C70, BDBM50332171
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50332122 3PA3-results_50332122.mol2 6.4700 292
BDBM50332123 3PA3-results_50332123.mol2 5.9768 197
BDBM50332125 3PA3-results_50332125.mol2 6.4116 148
BDBM50332126 3PA3-results_50332126.mol2 7.1917 211
BDBM50332127 3PA3-results_50332127.mol2 6.4225 27143
BDBM50332130 3PA3-results_50332130.mol2 7.2016 4
BDBM50332132 3PA3-results_50332132.mol2 6.6497 2
BDBM50332133 3PA3-results_50332133.mol2 6.8574 3
BDBM50332136 3PA3-results_50332136.mol2 6.9062 4
BDBM50332137 3PA3-results_50332137.mol2 6.4650 21
BDBM50332148 3PA3-results_50332148.mol2 6.8654 9
BDBM50332171 3PA3-results_50332171.mol2 7.5238 1
BDBM50332173 3PA3-results_50332173.mol2 7.7103 3
BDBM50332174 3PA3-results_50332174.mol2 6.4969 14
BDBM50332177 3PA3-results_50332177.mol2 6.7884 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C70 from the 3PA3 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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