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Computationally docked structures of congeneric ligands similar to BDBM92447. This Compound is an exact match to PDB HET ID E1S in crystal structure 3TT4, and this crystal structure was used to guide the docking calculations.
Protein 3TT4
Reference E1S, BDBM92447
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM92443 3TT4-results_92443.mol2 9.9413 410;694
BDBM92445 3TT4-results_92445.mol2 10.3776 203
BDBM92446 3TT4-results_92446.mol2 4.9911 671
BDBM92447 3TT4-results_92447.mol2 8.9825 5
BDBM92449 3TT4-results_92449.mol2 5.3904 338
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E1S from the 3TT4 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.