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 5.00392;333
BDBM50380142 3SBI-results_50380142.mol2 5.375357;13
BDBM50380143 3SBI-results_50380143.mol2 5.547652;33
BDBM50380145 3SBI-results_50380145.mol2 5.287661;83
BDBM50380147 3SBI-results_50380147.mol2 5.753577;9
BDBM50380148 3SBI-results_50380148.mol2 5.53010.02;17
BDBM50380149 3SBI-results_50380149.mol2 6.338726;14
BDBM50380150 3SBI-results_50380150.mol2 6.043537;13
BDBM50380151 3SBI-results_50380151.mol2 6.4771200;100
BDBM50380152 3SBI-results_50380152.mol2 4.6423270;140;143
BDBM50380153 3SBI-results_50380153.mol2 5.0722150;220;222
BDBM50380154 3SBI-results_50380154.mol2 5.782030;18
BDBM50380156 3SBI-results_50380156.mol2 6.173193;25
BDBM50380157 3SBI-results_50380157.mol2 4.821550;70;67
*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.
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