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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 4.3861 130;140;330;430
BDBM50380142 3SAP-results_50380142.mol2 6.3851 57;13
BDBM50380143 3SAP-results_50380143.mol2 6.6502 52;33
BDBM50380145 3SAP-results_50380145.mol2 6.4152 61;83
BDBM50380147 3SAP-results_50380147.mol2 6.5703 77;9
BDBM50380148 3SAP-results_50380148.mol2 5.7165 5;7;12;17
BDBM50380149 3SAP-results_50380149.mol2 6.6282 26;14
BDBM50380150 3SAP-results_50380150.mol2 6.4944 37;13
BDBM50380151 3SAP-results_50380151.mol2 5.6630 200;100
BDBM50380152 3SAP-results_50380152.mol2 4.9847 270;140
BDBM50380154 3SAP-results_50380154.mol2 6.6415 30;18
BDBM50380156 3SAP-results_50380156.mol2 6.8086 93;25
BDBM50380157 3SAP-results_50380157.mol2 5.9118 50;70
*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.