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 8.0932100
BDBM50329834 3M67-results_50329834.mol2 9.368920;1800
BDBM50329835 3M67-results_50329835.mol2 8.262460
BDBM50329836 3M67-results_50329836.mol2 8.46690.0330
BDBM50380138 3M67-results_50380138.mol2 9.865150;33
BDBM50380139 3M67-results_50380139.mol2 7.6363110;250
BDBM50380140 3M67-results_50380140.mol2 7.04252;333
BDBM50380141 3M67-results_50380141.mol2 8.5859180;67
BDBM50380146 3M67-results_50380146.mol2 7.4439100;50
BDBM50380151 3M67-results_50380151.mol2 7.9351200;100
BDBM50380152 3M67-results_50380152.mol2 7.2589270;140;143
BDBM50380153 3M67-results_50380153.mol2 7.6955150;220;222
BDBM50380155 3M67-results_50380155.mol2 7.425279;67
BDBM50380158 3M67-results_50380158.mol2 7.1628130;200
BDBM50380159 3M67-results_50380159.mol2 9.556237;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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