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Congeneric ligands similar to EH5
Computationally docked structures of congeneric ligands similar to
BDBM50076289
. This Compound is an exact match to PDB HET ID
EH5
in crystal structure
1LF3
, and this crystal structure was used to guide the docking calculations.
Protein
1LF3
Reference
EH5
,
BDBM50076289
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8089
1LF3-results_8089.mol2
8.8892
810
BDBM8098
1LF3-results_8098.mol2
4.3790
110
BDBM8101
1LF3-results_8101.mol2
4.8575
52
BDBM8108
1LF3-results_8108.mol2
10.4819
110
BDBM50071549
1LF3-results_50071549.mol2
8.8772
590;>30000
BDBM50076285
1LF3-results_50076285.mol2
3.1510
3
BDBM50076286
1LF3-results_50076286.mol2
7.5614
220
BDBM50076287
1LF3-results_50076287.mol2
11.2569
4
BDBM50076288
1LF3-results_50076288.mol2
13.5208
9
BDBM50076289
1LF3-results_50076289.mol2
11.2666
100
BDBM50076290
1LF3-results_50076290.mol2
8.7139
300
BDBM50076291
1LF3-results_50076291.mol2
11.9619
2
BDBM50076293
1LF3-results_50076293.mol2
12.3700
5
BDBM50076294
1LF3-results_50076294.mol2
1.9592
4
BDBM50297442
1LF3-results_50297442.mol2
7.2928
11773
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EH5 from the 1LF3 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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