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Congeneric ligands similar to TQ1
Computationally docked structures of congeneric ligands similar to
BDBM50379560
. This Compound is an exact match to PDB HET ID
TQ1
in crystal structure
2YER
, and this crystal structure was used to guide the docking calculations.
Protein
2YER
Reference
TQ1
,
BDBM50379560
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50325146
2YER-results_50325146.mol2
5.6938
160
BDBM50325169
2YER-results_50325169.mol2
6.7197
10
BDBM50325173
2YER-results_50325173.mol2
5.7608
1590
BDBM50325177
2YER-results_50325177.mol2
6.0186
0.10
BDBM50379559
2YER-results_50379559.mol2
6.7884
20
BDBM50379560
2YER-results_50379560.mol2
7.1006
20
BDBM50379563
2YER-results_50379563.mol2
5.3335
30
BDBM50379564
2YER-results_50379564.mol2
8.2399
30
BDBM50379565
2YER-results_50379565.mol2
9.8182
30
BDBM50379570
2YER-results_50379570.mol2
10.0291
40
BDBM50379571
2YER-results_50379571.mol2
7.0669
50
BDBM50379572
2YER-results_50379572.mol2
9.9846
90
BDBM50379573
2YER-results_50379573.mol2
8.1406
100
BDBM50379580
2YER-results_50379580.mol2
11.2987
980
BDBM50379584
2YER-results_50379584.mol2
12.5613
300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TQ1 from the 2YER 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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