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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 4.7719 1650;51;410
BDBM50337278 1S2C-results_50337278.mol2 4.9503 1500;1520
BDBM50337279 1S2C-results_50337279.mol2 2.4547 940
BDBM50337280 1S2C-results_50337280.mol2 1.5028 2800;2790
BDBM50337281 1S2C-results_50337281.mol2 1.6201 36;30
BDBM50337282 1S2C-results_50337282.mol2 3.7485 54;50
BDBM50337283 1S2C-results_50337283.mol2 3.1044 62;60
BDBM50337284 1S2C-results_50337284.mol2 3.7397 130;140
BDBM50337285 1S2C-results_50337285.mol2 2.2437 120;130
BDBM50337286 1S2C-results_50337286.mol2 1.5229 280
BDBM50337287 1S2C-results_50337287.mol2 3.5648 490
BDBM50337288 1S2C-results_50337288.mol2 1.8686 700
*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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