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Congeneric ligands similar to TL5
Computationally docked structures of congeneric ligands similar to
BDBM50180135
. This Compound is an exact match to PDB HET ID
TL5
in crystal structure
2AQ7
, and this crystal structure was used to guide the docking calculations.
Protein
2AQ7
Reference
TL5
,
BDBM50180135
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50138281
2AQ7-results_50138281.mol2
5.2708
20000
BDBM50180103
2AQ7-results_50180103.mol2
5.8308
>1000000
BDBM50180104
2AQ7-results_50180104.mol2
5.3903
>1000000
BDBM50180110
2AQ7-results_50180110.mol2
6.2039
>1000000
BDBM50180116
2AQ7-results_50180116.mol2
5.3311
>1000000
BDBM50180121
2AQ7-results_50180121.mol2
6.6331
>1000000
BDBM50180122
2AQ7-results_50180122.mol2
5.2562
>1000000
BDBM50180123
2AQ7-results_50180123.mol2
5.1625
>1000000
BDBM50180127
2AQ7-results_50180127.mol2
4.0657
>100000
BDBM50180129
2AQ7-results_50180129.mol2
4.0219
>1000000
BDBM50180130
2AQ7-results_50180130.mol2
3.9507
>100000
BDBM50180135
2AQ7-results_50180135.mol2
6.3984
500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TL5 from the 2AQ7 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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