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Congeneric ligands similar to BOW
Computationally docked structures of congeneric ligands similar to
BDBM33279
. This Compound is an exact match to PDB HET ID
BOW
in crystal structure
3IBI
, and this crystal structure was used to guide the docking calculations.
Protein
3IBI
Reference
BOW
,
BDBM33279
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33280
3IBI-results_33280.mol2
6.6758
0.70;9000
BDBM33281
3IBI-results_33281.mol2
6.8557
15
BDBM33282
3IBI-results_33282.mol2
7.2466
25
BDBM50154471
3IBI-results_50154471.mol2
7.2039
8
BDBM50159803
3IBI-results_50159803.mol2
7.8467
563
BDBM50159810
3IBI-results_50159810.mol2
7.2354
84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BOW from the 3IBI 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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