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 6.9042100
BDBM50329835 3S9T-results_50329835.mol2 7.306560
BDBM50329836 3S9T-results_50329836.mol2 8.22800.0330
BDBM50380139 3S9T-results_50380139.mol2 6.8186110;250
BDBM50380140 3S9T-results_50380140.mol2 6.72152;333
BDBM50380141 3S9T-results_50380141.mol2 7.4619180;67
BDBM50380143 3S9T-results_50380143.mol2 4.845952;33
BDBM50380146 3S9T-results_50380146.mol2 5.9033100;50
BDBM50380151 3S9T-results_50380151.mol2 7.1870200;100
BDBM50380152 3S9T-results_50380152.mol2 6.6641270;140;143
BDBM50380153 3S9T-results_50380153.mol2 7.6767150;220;222
BDBM50380155 3S9T-results_50380155.mol2 7.102979;67
BDBM50380158 3S9T-results_50380158.mol2 7.0904130;200
BDBM50380159 3S9T-results_50380159.mol2 7.957537;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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