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Congeneric ligands similar to LS2
Computationally docked structures of congeneric ligands similar to
BDBM7769
. This Compound is an exact match to PDB HET ID
LS2
in crystal structure
1KE6
, and this crystal structure was used to guide the docking calculations.
Protein
1KE6
Reference
LS2
,
BDBM7769
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7743
1KE6-results_7743.mol2
7.3761
7
BDBM7744
1KE6-results_7744.mol2
2.8017
3
BDBM7745
1KE6-results_7745.mol2
7.6801
2
BDBM7747
1KE6-results_7747.mol2
6.6248
6
BDBM7748
1KE6-results_7748.mol2
7.1449
5
BDBM7754
1KE6-results_7754.mol2
6.7327
4
BDBM7760
1KE6-results_7760.mol2
8.0977
3
BDBM7761
1KE6-results_7761.mol2
7.8358
75
BDBM7766
1KE6-results_7766.mol2
6.6356
6
BDBM7767
1KE6-results_7767.mol2
7.8780
8
BDBM7768
1KE6-results_7768.mol2
8.3603
26
BDBM7769
1KE6-results_7769.mol2
8.1035
6
BDBM7770
1KE6-results_7770.mol2
9.5427
13
BDBM7771
1KE6-results_7771.mol2
6.6484
50
BDBM7772
1KE6-results_7772.mol2
6.8947
36
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS2 from the 1KE6 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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