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Congeneric ligands similar to O60
Computationally docked structures of congeneric ligands similar to
BDBM33282
. This Compound is an exact match to PDB HET ID
O60
in crystal structure
3IBN
, and this crystal structure was used to guide the docking calculations.
Protein
3IBN
Reference
O60
,
BDBM33282
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33280
3IBN-results_33280.mol2
5.4867
0.70;9000
BDBM33281
3IBN-results_33281.mol2
5.0320
15
BDBM33282
3IBN-results_33282.mol2
5.3318
25
BDBM50154471
3IBN-results_50154471.mol2
2.5110
8
BDBM50159803
3IBN-results_50159803.mol2
4.9596
563
BDBM50159810
3IBN-results_50159810.mol2
5.7906
84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O60 from the 3IBN 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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