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Congeneric ligands similar to FB2
Computationally docked structures of congeneric ligands similar to
BDBM12414
. This Compound is an exact match to PDB HET ID
FB2
in crystal structure
2WEJ
, and this crystal structure was used to guide the docking calculations.
Protein
2WEJ
Reference
FB2
,
BDBM12414
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10855
2WEJ-results_10855.mol2
4.1120
295;0.00
2640
BDBM10857
2WEJ-results_10857.mol2
3.4198
7500;260;256
5550
BDBM10859
2WEJ-results_10859.mol2
3.5051
320
BDBM11372
2WEJ-results_11372.mol2
4.6908
26
BDBM11374
2WEJ-results_11374.mol2
4.7862
21
BDBM12414
2WEJ-results_12414.mol2
3.4227
305
660;1149700;1135300;1790
BDBM50155502
2WEJ-results_50155502.mol2
3.9235
3600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FB2 from the 2WEJ 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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