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Computationally docked structures of congeneric ligands similar to BDBM50380143. This Compound is an exact match to PDB HET ID E65 in crystal structure 3SBH, and this crystal structure was used to guide the docking calculations.
Protein 3SBH
Reference E65, BDBM50380143
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50380140 3SBH-results_50380140.mol2 3.1957 130;140;330;430
BDBM50380142 3SBH-results_50380142.mol2 5.0973 57;13
BDBM50380143 3SBH-results_50380143.mol2 6.1474 52;33
BDBM50380145 3SBH-results_50380145.mol2 5.4851 61;83
BDBM50380146 3SBH-results_50380146.mol2 4.8146 100;50
BDBM50380147 3SBH-results_50380147.mol2 5.2312 77;9
BDBM50380148 3SBH-results_50380148.mol2 4.3454 5;7;12;17
BDBM50380149 3SBH-results_50380149.mol2 5.6740 26;14
BDBM50380150 3SBH-results_50380150.mol2 5.1681 37;13
BDBM50380153 3SBH-results_50380153.mol2 4.2181 150;220
BDBM50380154 3SBH-results_50380154.mol2 5.1677 30;18
BDBM50380156 3SBH-results_50380156.mol2 6.1780 93;25
BDBM50380157 3SBH-results_50380157.mol2 4.4631 50;70
BDBM50380158 3SBH-results_50380158.mol2 2.9862 130;200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E65 from the 3SBH 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.