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Computationally docked structures of congeneric ligands similar to BDBM50380148. This Compound is an exact match to PDB HET ID E90 in crystal structure 3SBI, and this crystal structure was used to guide the docking calculations.
Protein 3SBI
Reference E90, BDBM50380148
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50380140 3SBI-results_50380140.mol2 5.0039 130;140;330;430
BDBM50380142 3SBI-results_50380142.mol2 5.3753 57;13
BDBM50380143 3SBI-results_50380143.mol2 5.5476 52;33
BDBM50380145 3SBI-results_50380145.mol2 5.2876 61;83
BDBM50380147 3SBI-results_50380147.mol2 5.7535 77;9
BDBM50380148 3SBI-results_50380148.mol2 5.5301 5;7;12;17
BDBM50380149 3SBI-results_50380149.mol2 6.3387 26;14
BDBM50380150 3SBI-results_50380150.mol2 6.0435 37;13
BDBM50380151 3SBI-results_50380151.mol2 6.4771 200;100
BDBM50380152 3SBI-results_50380152.mol2 4.6423 270;140
BDBM50380153 3SBI-results_50380153.mol2 5.0722 150;220
BDBM50380154 3SBI-results_50380154.mol2 5.7820 30;18
BDBM50380156 3SBI-results_50380156.mol2 6.1731 93;25
BDBM50380157 3SBI-results_50380157.mol2 4.8215 50;70
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E90 from the 3SBI 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.