Computationally docked structures of congeneric ligands similar to BDBM17636. This Compound is an exact match to PDB HET ID FLF in crystal structure 1S2C, and this crystal structure was used to guide the docking calculations.
Protein 1S2C
Reference FLF, BDBM17636
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17636 1S2C-results_17636.mol2 4.77191650;51;410;8630;440
BDBM50337278 1S2C-results_50337278.mol2 4.95031500;1520
BDBM50337279 1S2C-results_50337279.mol2 2.4547940
BDBM50337280 1S2C-results_50337280.mol2 1.50282800;2790
BDBM50337281 1S2C-results_50337281.mol2 1.620136;30
BDBM50337282 1S2C-results_50337282.mol2 3.748554;50
BDBM50337283 1S2C-results_50337283.mol2 3.104462;60
BDBM50337284 1S2C-results_50337284.mol2 3.7397130;140
BDBM50337285 1S2C-results_50337285.mol2 2.2437120;130
BDBM50337286 1S2C-results_50337286.mol2 1.5229280
BDBM50337287 1S2C-results_50337287.mol2 3.5648490
BDBM50337288 1S2C-results_50337288.mol2 1.8686700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FLF from the 1S2C 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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