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Congeneric ligands similar to FBS
Computationally docked structures of congeneric ligands similar to
BDBM84662
. This Compound is an exact match to PDB HET ID
FBS
in crystal structure
1IF4
, and this crystal structure was used to guide the docking calculations.
Protein
1IF4
Reference
FBS
,
BDBM84662
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10862
1IF4-results_10862.mol2
3.9547
60;60000;16600000;0.02
3000
BDBM11372
1IF4-results_11372.mol2
4.1839
26
BDBM11373
1IF4-results_11373.mol2
4.2900
19
BDBM11387
1IF4-results_11387.mol2
3.9894
0.80
BDBM12414
1IF4-results_12414.mol2
3.8942
305
660;1149700;1135300;1790
BDBM50025093
1IF4-results_50025093.mol2
4.1329
18
BDBM50155502
1IF4-results_50155502.mol2
4.6715
3600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FBS from the 1IF4 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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