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Congeneric ligands similar to FLF
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
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17636
1S2C-results_17636.mol2
4.7719
1650;51;410;8630;440
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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