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Computationally docked structures of congeneric ligands similar to BDBM50329834. This Compound is an exact match to PDB HET ID E36 in crystal structure 3M67, and this crystal structure was used to guide the docking calculations.
Protein 3M67
Reference E36, BDBM50329834
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3M67-results_50329833.mol2 8.0932 100
BDBM50329834 3M67-results_50329834.mol2 9.3689 20;1800
BDBM50329835 3M67-results_50329835.mol2 8.2624 60
BDBM50329836 3M67-results_50329836.mol2 8.4669 30
BDBM50380138 3M67-results_50380138.mol2 9.8651 50;33
BDBM50380139 3M67-results_50380139.mol2 7.6363 110;250
BDBM50380140 3M67-results_50380140.mol2 7.0425 130;140;330;430
BDBM50380141 3M67-results_50380141.mol2 8.5859 180;67
BDBM50380146 3M67-results_50380146.mol2 7.4439 100;50
BDBM50380151 3M67-results_50380151.mol2 7.9351 200;100
BDBM50380152 3M67-results_50380152.mol2 7.2589 270;140
BDBM50380153 3M67-results_50380153.mol2 7.6955 150;220
BDBM50380155 3M67-results_50380155.mol2 7.4252 79;67
BDBM50380158 3M67-results_50380158.mol2 7.1628 130;200
BDBM50380159 3M67-results_50380159.mol2 9.5562 37;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E36 from the 3M67 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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