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Congeneric ligands similar to FSE
Computationally docked structures of congeneric ligands similar to
BDBM7457
. This Compound is an exact match to PDB HET ID
FSE
in crystal structure
1XO2
, and this crystal structure was used to guide the docking calculations.
Protein
1XO2
Reference
FSE
,
BDBM7457
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5655
1XO2-results_5655.mol2
6.9529
80
BDBM7457
1XO2-results_7457.mol2
6.1240
850
BDBM7458
1XO2-results_7458.mol2
5.3740
1700
BDBM7459
1XO2-results_7459.mol2
4.7148
>300000
BDBM7460
1XO2-results_7460.mol2
6.8126
25000
BDBM7461
1XO2-results_7461.mol2
4.2509
6000
BDBM7462
1XO2-results_7462.mol2
6.2829
22000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FSE from the 1XO2 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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