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Computationally docked structures of congeneric ligands similar to BDBM50380152. This Compound is an exact match to PDB HET ID E50 in crystal structure 3SAX, and this crystal structure was used to guide the docking calculations.
Protein 3SAX
Reference E50, BDBM50380152
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3SAX-results_50329833.mol2 7.9005 100
BDBM50329835 3SAX-results_50329835.mol2 8.2574 60
BDBM50329836 3SAX-results_50329836.mol2 8.2533 30
BDBM50380138 3SAX-results_50380138.mol2 8.6216 50;33
BDBM50380139 3SAX-results_50380139.mol2 7.6863 110;250
BDBM50380140 3SAX-results_50380140.mol2 6.9816 130;140;330;430
BDBM50380141 3SAX-results_50380141.mol2 8.8250 180;67
BDBM50380142 3SAX-results_50380142.mol2 5.4130 57;13
BDBM50380146 3SAX-results_50380146.mol2 7.0176 100;50
BDBM50380151 3SAX-results_50380151.mol2 8.6691 200;100
BDBM50380152 3SAX-results_50380152.mol2 8.7017 270;140
BDBM50380153 3SAX-results_50380153.mol2 7.3975 150;220
BDBM50380155 3SAX-results_50380155.mol2 8.9468 79;67
BDBM50380158 3SAX-results_50380158.mol2 7.6497 130;200
BDBM50380159 3SAX-results_50380159.mol2 8.1263 37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E50 from the 3SAX 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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