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Computationally docked structures of congeneric ligands similar to BDBM13057. This Compound is an exact match to PDB HET ID SMS in crystal structure 1EOU, and this crystal structure was used to guide the docking calculations.
Protein 1EOU
Reference SMS, BDBM13057
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10887 1EOU-results_10887.mol2 6.7313 450;10;5290;14
BDBM13057 1EOU-results_13057.mol2 7.6454 38;750;910;1210
BDBM50339442 1EOU-results_50339442.mol2 3.2630 129;11
BDBM50339447 1EOU-results_50339447.mol2 4.7925 66;11
BDBM50339449 1EOU-results_50339449.mol2 6.6871 11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SMS from the 1EOU 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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