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Congeneric ligands similar to YEX
Computationally docked structures of congeneric ligands similar to
BDBM50325177
. This Compound is an exact match to PDB HET ID
YEX
in crystal structure
2YEX
, and this crystal structure was used to guide the docking calculations.
Protein
2YEX
Reference
YEX
,
BDBM50325177
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50325146
2YEX-results_50325146.mol2
5.8025
160
BDBM50325171
2YEX-results_50325171.mol2
7.1519
14
BDBM50325173
2YEX-results_50325173.mol2
6.6842
1590
BDBM50325177
2YEX-results_50325177.mol2
6.5562
0.10
BDBM50379560
2YEX-results_50379560.mol2
6.6851
20
BDBM50379563
2YEX-results_50379563.mol2
6.5365
30
BDBM50379564
2YEX-results_50379564.mol2
6.7756
30
BDBM50379565
2YEX-results_50379565.mol2
8.1411
30
BDBM50379570
2YEX-results_50379570.mol2
10.3429
40
BDBM50379572
2YEX-results_50379572.mol2
9.1507
90
BDBM50379573
2YEX-results_50379573.mol2
7.3862
100
BDBM50379580
2YEX-results_50379580.mol2
10.3244
980
BDBM50379582
2YEX-results_50379582.mol2
10.4521
240
BDBM50379584
2YEX-results_50379584.mol2
10.1792
300
BDBM50379585
2YEX-results_50379585.mol2
7.0983
400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YEX from the 2YEX 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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