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Congeneric ligands similar to O59
Computationally docked structures of congeneric ligands similar to
BDBM33281
. This Compound is an exact match to PDB HET ID
O59
in crystal structure
3IBL
, and this crystal structure was used to guide the docking calculations.
Protein
3IBL
Reference
O59
,
BDBM33281
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33280
3IBL-results_33280.mol2
4.9316
0.70;9000
BDBM33281
3IBL-results_33281.mol2
5.7205
15
BDBM33282
3IBL-results_33282.mol2
5.9121
25
BDBM50154471
3IBL-results_50154471.mol2
4.9740
8
BDBM50159803
3IBL-results_50159803.mol2
5.9584
563
BDBM50159810
3IBL-results_50159810.mol2
6.2736
84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O59 from the 3IBL 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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