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Computationally docked structures of congeneric ligands similar to BDBM50380153. This Compound is an exact match to PDB HET ID E49 in crystal structure 3S9T, and this crystal structure was used to guide the docking calculations.
Protein 3S9T
Reference E49, BDBM50380153
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3S9T-results_50329833.mol2 6.9042 100
BDBM50329835 3S9T-results_50329835.mol2 7.3065 60
BDBM50329836 3S9T-results_50329836.mol2 8.2280 30
BDBM50380139 3S9T-results_50380139.mol2 6.8186 110;250
BDBM50380140 3S9T-results_50380140.mol2 6.7215 130;140;330;430
BDBM50380141 3S9T-results_50380141.mol2 7.4619 180;67
BDBM50380143 3S9T-results_50380143.mol2 4.8459 52;33
BDBM50380146 3S9T-results_50380146.mol2 5.9033 100;50
BDBM50380151 3S9T-results_50380151.mol2 7.1870 200;100
BDBM50380152 3S9T-results_50380152.mol2 6.6641 270;140
BDBM50380153 3S9T-results_50380153.mol2 7.6767 150;220
BDBM50380155 3S9T-results_50380155.mol2 7.1029 79;67
BDBM50380158 3S9T-results_50380158.mol2 7.0904 130;200
BDBM50380159 3S9T-results_50380159.mol2 7.9575 37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E49 from the 3S9T 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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