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Congeneric ligands similar to 0NJ
Computationally docked structures of congeneric ligands similar to
BDBM50293106
. This Compound is an exact match to PDB HET ID
0NJ
in crystal structure
4E5D
, and this crystal structure was used to guide the docking calculations.
Protein
4E5D
Reference
0NJ
,
BDBM50293106
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50129784
4E5D-results_50129784.mol2
4.5538
700
BDBM50293105
4E5D-results_50293105.mol2
3.0804
1000
BDBM50293106
4E5D-results_50293106.mol2
5.6583
600
BDBM50293109
4E5D-results_50293109.mol2
6.0251
1500
BDBM50293110
4E5D-results_50293110.mol2
5.0243
1300
BDBM50293111
4E5D-results_50293111.mol2
5.6151
1500
BDBM50293118
4E5D-results_50293118.mol2
3.2411
2200
BDBM50293120
4E5D-results_50293120.mol2
3.9883
2800
BDBM50293122
4E5D-results_50293122.mol2
5.6465
3200
BDBM50293123
4E5D-results_50293123.mol2
3.9657
3500
BDBM50293126
4E5D-results_50293126.mol2
6.6577
8900
BDBM50293127
4E5D-results_50293127.mol2
4.8669
5400
BDBM50293128
4E5D-results_50293128.mol2
4.0020
5700
BDBM50293129
4E5D-results_50293129.mol2
4.5231
24200
BDBM50293130
4E5D-results_50293130.mol2
7.0589
13400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0NJ from the 4E5D 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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