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Computationally docked structures of congeneric ligands similar to BDBM50329836. This Compound is an exact match to PDB HET ID E27 in crystal structure 3MYQ, and this crystal structure was used to guide the docking calculations.
Protein 3MYQ
Reference E27, BDBM50329836
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3MYQ-results_50329833.mol2 5.8747 100
BDBM50329834 3MYQ-results_50329834.mol2 6.4379 20;1800
BDBM50329835 3MYQ-results_50329835.mol2 5.9035 60
BDBM50329836 3MYQ-results_50329836.mol2 7.5836 30
BDBM50380138 3MYQ-results_50380138.mol2 7.4486 50;33
BDBM50380139 3MYQ-results_50380139.mol2 7.1662 110;250
BDBM50380140 3MYQ-results_50380140.mol2 5.3100 130;140;330;430
BDBM50380141 3MYQ-results_50380141.mol2 7.0990 180;67
BDBM50380146 3MYQ-results_50380146.mol2 6.3825 100;50
BDBM50380151 3MYQ-results_50380151.mol2 7.0650 200;100
BDBM50380152 3MYQ-results_50380152.mol2 6.7320 270;140
BDBM50380153 3MYQ-results_50380153.mol2 6.2103 150;220
BDBM50380155 3MYQ-results_50380155.mol2 7.0460 79;67
BDBM50380158 3MYQ-results_50380158.mol2 5.7273 130;200
BDBM50380159 3MYQ-results_50380159.mol2 6.5592 37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E27 from the 3MYQ 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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