Computationally docked structures of congeneric ligands similar to BDBM50380149. This Compound is an exact match to PDB HET ID E2I in crystal structure 3SAP, and this crystal structure was used to guide the docking calculations.
Protein 3SAP
Reference E2I, BDBM50380149
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50380140 3SAP-results_50380140.mol2 4.38612;333
BDBM50380142 3SAP-results_50380142.mol2 6.385157;13
BDBM50380143 3SAP-results_50380143.mol2 6.650252;33
BDBM50380145 3SAP-results_50380145.mol2 6.415261;83
BDBM50380147 3SAP-results_50380147.mol2 6.570377;9
BDBM50380148 3SAP-results_50380148.mol2 5.71650.02;17
BDBM50380149 3SAP-results_50380149.mol2 6.628226;14
BDBM50380150 3SAP-results_50380150.mol2 6.494437;13
BDBM50380151 3SAP-results_50380151.mol2 5.6630200;100
BDBM50380152 3SAP-results_50380152.mol2 4.9847270;140;143
BDBM50380154 3SAP-results_50380154.mol2 6.641530;18
BDBM50380156 3SAP-results_50380156.mol2 6.808693;25
BDBM50380157 3SAP-results_50380157.mol2 5.911850;70;67
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E2I from the 3SAP 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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